3-[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 519145
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)c2ccncc2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C21H21N5O2/c27-20-15(11-14-3-1-2-4-16(14)25-20)21(28)26-10-7-17-18(24-12-23-17)19(26)13-5-8-22-9-6-13/h5-6,8-9,11-12,19H,1-4,7,10H2,(H,23,24)(H,25,27)
• InChIKey: IZUOHQMAZQKWQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyridin-4-yl)-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-[4-(pyridin-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-[(4-pyridin-4-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.945033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21525078
• LogD (pH = 7.4): 0.3176952
• Log P: 0.33073378
• 摩尔折射率: 105.7028 cm^3
• 极化性: 39.527775 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.39
• LOG S: -1.61
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2