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9-methoxy-3-(6-methylpyridine-3-carbonyl)-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
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ChemBase ID:
323761
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Molecular Formular:
C23H24N4O4S
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Molecular Mass:
452.52606
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Monoisotopic Mass:
452.15182627
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)n1CCN(C(=O)c1cnc(cc1)C)CC2)OC)C(=O)NCc1cscc1
Canonical SMILES:
COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(CC2)C(=O)c1ccc(nc1)C
InChI:
InChI=1S/C23H24N4O4S/c1-15-3-4-17(13-24-15)23(30)26-7-5-18-21(22(29)25-12-16-6-10-32-14-16)19(31-2)11-20(28)27(18)9-8-26/h3-4,6,10-11,13-14H,5,7-9,12H2,1-2H3,(H,25,29)
InChIKey:
DFGYKAIYXIISNK-UHFFFAOYSA-N
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Cite this record
CBID:323761 http://www.chembase.cn/molecule-323761.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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9-methoxy-3-(6-methylpyridine-3-carbonyl)-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
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IUPAC Traditional name
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9-methoxy-3-(6-methylpyridine-3-carbonyl)-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
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Synonyms
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9-methoxy-3-[(6-methyl-3-pyridinyl)carbonyl]-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.66112
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.02948168
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LogD (pH = 7.4)
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0.0577907
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Log P
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0.058164775
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Molar Refractivity
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123.3843 cm3
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Polarizability
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45.604027 Å3
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Polar Surface Area
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91.84 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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1.08
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LOG S
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-5.25
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Polar Surface Area
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93.53 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent