4-methyl-3-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 529634
• 分子式: C23H19N5O
• 平均质量: 381.42986
• 单一同位素质量: 381.15896025
• SMILES: c1(c(=O)[nH]c2c(c1C)cccc2)c1c2c(nc(c1)NCc1ccncc1)[nH]cc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1c1cc(NCc2ccncc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C23H19N5O/c1-14-16-4-2-3-5-19(16)27-23(29)21(14)18-12-20(28-22-17(18)8-11-25-22)26-13-15-6-9-24-10-7-15/h2-12H,13H2,1H3,(H,27,29)(H2,25,26,28)
• InChIKey: VJEDNZYXJJXJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-methyl-3-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-quinolin-2-one
• 别名: 4-methyl-3-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.235969
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1668873
• LogD (pH = 7.4): 3.383995
• Log P: 3.3872128
• 摩尔折射率: 115.8585 cm^3
• 极化性: 42.985275 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.21
• LOG S: -3.42
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4