3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 569412
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H20N4O2/c1-20-15-5-3-2-4-11(15)8-12(16(20)22)17(23)21-7-6-13-14(9-21)19-10-18-13/h8,10H,2-7,9H2,1H3,(H,18,19)
• InChIKey: PUPPZOJRCXEKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 1-methyl-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.69552535
• LogD (pH = 7.4): -0.18100968
• Log P: -0.16434714
• 摩尔折射率: 88.3985 cm^3
• 极化性: 32.686375 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.84
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 1