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

• ChemBase编号: 702525
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)O)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNc1cc(c2ccc(c(c2)Cl)O)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C17H19ClN4O/c1-22(2)8-7-19-16-10-13(12-5-6-20-17(12)21-16)11-3-4-15(23)14(18)9-11/h3-6,9-10,23H,7-8H2,1-2H3,(H2,19,20,21)
• InChIKey: SJVCKDBDSOAQCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7320514
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.13165161
• LogD (pH = 7.4): 1.8515722
• Log P: 2.1305828
• 摩尔折射率: 95.3885 cm^3
• 极化性: 37.4462 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: 2.8
• LOG S: -2.42
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 5