2-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methylphenol

• ChemBase编号: 764126
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c2c(nc(c1)NCCN(C)C)[nH]cc2)c1c(ccc(c1)C)O
• Canonical SMILES: CN(CCNc1cc(c2cc(C)ccc2O)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C18H22N4O/c1-12-4-5-16(23)15(10-12)14-11-17(19-8-9-22(2)3)21-18-13(14)6-7-20-18/h4-7,10-11,23H,8-9H2,1-3H3,(H2,19,20,21)
• InChIKey: HDNGVZDUOJILDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methylphenol
• IUPAC传统名: 2-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methylphenol
• 别名: 2-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methylphenol

理论计算性质

JChem

• Acid pKa: 9.940034
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.02149413
• LogD (pH = 7.4): 1.7489452
• Log P: 2.902611
• 摩尔折射率: 95.6249 cm^3
• 极化性: 37.38324 Å^3
• 极化表面积: 64.18 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: 2.47
• LOG S: -1.99
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 5