6-methoxy-3-{[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 554891
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C22H21N5O2/c1-29-17-2-3-18-15(11-17)10-16(22(28)26-18)12-27-9-6-19-20(25-13-24-19)21(27)14-4-7-23-8-5-14/h2-5,7-8,10-11,13,21H,6,9,12H2,1H3,(H,24,25)(H,26,28)
• InChIKey: XGGYRAKAYAXCPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46853134
• LogD (pH = 7.4): 1.3433976
• Log P: 1.4004171
• 摩尔折射率: 112.1447 cm^3
• 极化性: 41.848885 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -1.68
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 4