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

• ChemBase编号: 416109
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(cc(=O)[nH]c2cc1)C)NCCOC
• Canonical SMILES: COCCNc1cc(c2ccc3c(c2)c(C)cc(=O)[nH]3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H20N4O2/c1-12-9-19(25)23-17-4-3-13(10-15(12)17)16-11-18(21-7-8-26-2)24-20-14(16)5-6-22-20/h3-6,9-11H,7-8H2,1-2H3,(H,23,25)(H2,21,22,24)
• InChIKey: FBANBBUWCVGNTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.741808
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1381464
• LogD (pH = 7.4): 2.7905242
• Log P: 2.8125741
• 摩尔折射率: 105.1304 cm^3
• 极化性: 39.955467 Å^3
• 极化表面积: 79.04 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: 3
• 质子供体: 3
• Log P: 2.74
• LOG S: -4.08
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 5