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

• ChemBase编号: 490620
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c2c(nc(c1)NCCN(C)C)[nH]cc2)c1c(C(=O)C)cccc1
• Canonical SMILES: CN(CCNc1cc(c2ccccc2C(=O)C)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C19H22N4O/c1-13(24)14-6-4-5-7-15(14)17-12-18(20-10-11-23(2)3)22-19-16(17)8-9-21-19/h4-9,12H,10-11H2,1-3H3,(H2,20,21,22)
• InChIKey: LOOMCAZCGOFOOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9777355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09985851
• LogD (pH = 7.4): 1.731061
• Log P: 2.5125506
• 摩尔折射率: 99.0056 cm^3
• 极化性: 38.754826 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.42
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6