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1-(2-methyl-4-{[2-(3-methylpyridin-2-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
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ChemBase ID:
340555
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Molecular Formular:
C19H25N5O
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Molecular Mass:
339.4347
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Monoisotopic Mass:
339.20591045
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SMILES and InChIs
SMILES:
c12c(nc(nc1CCN(C(=O)C)CC2)C)NCCc1ncccc1C
Canonical SMILES:
CC(=O)N1CCc2c(CC1)nc(nc2NCCc1ncccc1C)C
InChI:
InChI=1S/C19H25N5O/c1-13-5-4-9-20-17(13)6-10-21-19-16-7-11-24(15(3)25)12-8-18(16)22-14(2)23-19/h4-5,9H,6-8,10-12H2,1-3H3,(H,21,22,23)
InChIKey:
POOOGYRYTVYITI-UHFFFAOYSA-N
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Cite this record
CBID:340555 http://www.chembase.cn/molecule-340555.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2-methyl-4-{[2-(3-methylpyridin-2-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
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IUPAC Traditional name
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1-(2-methyl-4-{[2-(3-methylpyridin-2-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
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Synonyms
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7-acetyl-2-methyl-N-[2-(3-methylpyridin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
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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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19.628675
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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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0.78672624
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LogD (pH = 7.4)
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1.6849163
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Log P
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1.706318
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Molar Refractivity
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99.8288 cm3
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Polarizability
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37.032032 Å3
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Polar Surface Area
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71.01 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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0.95
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LOG S
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-1.19
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Polar Surface Area
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71.01 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