3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 346350
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)c1c2c(nc(c1)NCCOC)[nH]cc2
• Canonical SMILES: COCCNc1cc(c2cc(C)c([nH]c2=O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H20N4O2/c1-10-8-14(17(22)20-11(10)2)13-9-15(18-6-7-23-3)21-16-12(13)4-5-19-16/h4-5,8-9H,6-7H2,1-3H3,(H,20,22)(H2,18,19,21)
• InChIKey: HSQOEDUQWFZIJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-5,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.659657
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2569114
• LogD (pH = 7.4): 1.3970379
• Log P: 1.3991954
• 摩尔折射率: 93.0315 cm^3
• 极化性: 34.282806 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: 1.52
• LOG S: -2.78
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 5