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

• ChemBase编号: 692804
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H18N4O2/c21-15-11(7-10-3-1-2-4-12(10)19-15)16(22)20-6-5-13-14(8-20)18-9-17-13/h7,9H,1-6,8H2,(H,17,18)(H,19,21)
• InChIKey: RKXKUJZDZBYKHJ-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}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 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: 10.949259
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.91920257
• LogD (pH = 7.4): -0.40479088
• Log P: -0.3880232
• 摩尔折射率: 83.5018 cm^3
• 极化性: 30.85069 Å^3
• 极化表面积: 78.09 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: 2
• Log P: -0.35
• LOG S: -2.39
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 1