3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 697873
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCc3c(C1)nc[nH]3)c(=O)[nH]2
• InChI: InChI=1S/C19H22N4O4/c1-25-16-7-14-12(17(26-2)18(16)27-3)6-11(19(24)22-14)8-23-5-4-13-15(9-23)21-10-20-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,20,21)(H,22,24)
• InChIKey: QUOYPWDBVHBPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-5,6,7-trimethoxy-1H-quinolin-2-one
• 别名: 5,6,7-trimethoxy-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylmethyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.875181
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3186746
• LogD (pH = 7.4): 0.16085269
• Log P: 0.36631757
• 摩尔折射率: 102.8701 cm^3
• 极化性: 38.23099 Å^3
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.21
• 极化表面积: 92.47 Å^2
• 可自由旋转的化学键: 5