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N-{[3-methyl-7-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide
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ChemBase ID:
340923
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Molecular Formular:
C21H21N5O2S
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Molecular Mass:
407.48874
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Monoisotopic Mass:
407.14159594
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SMILES and InChIs
SMILES:
N1(C(=O)c2sc(cc2)C)Cc2c(c(CNC(=O)c3nccnc3)c(nc2)C)CC1
Canonical SMILES:
Cc1ccc(s1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1nccnc1)C
InChI:
InChI=1S/C21H21N5O2S/c1-13-3-4-19(29-13)21(28)26-8-5-16-15(12-26)9-24-14(2)17(16)10-25-20(27)18-11-22-6-7-23-18/h3-4,6-7,9,11H,5,8,10,12H2,1-2H3,(H,25,27)
InChIKey:
MVMMGJYELWKMHG-UHFFFAOYSA-N
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Cite this record
CBID:340923 http://www.chembase.cn/molecule-340923.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[3-methyl-7-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide
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IUPAC Traditional name
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N-{[3-methyl-7-(5-methylthiophene-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide
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Synonyms
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N-({3-methyl-7-[(5-methyl-2-thienyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-pyrazinecarboxamide
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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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13.433082
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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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1.0865418
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LogD (pH = 7.4)
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1.2546616
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Log P
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1.2573347
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Molar Refractivity
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111.1347 cm3
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Polarizability
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41.365814 Å3
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Polar Surface Area
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88.08 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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5
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H Donor
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1
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Log P
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1.8
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LOG S
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-5.24
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Polar Surface Area
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88.08 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