2-{[4-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol

• ChemBase编号: 483883
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)OC)C)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(c(c2)C)OC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H19N3O2/c1-11-9-12(3-4-15(11)22-2)14-10-16(18-7-8-21)20-17-13(14)5-6-19-17/h3-6,9-10,21H,7-8H2,1-2H3,(H2,18,19,20)
• InChIKey: QODACDWBNBMYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[4-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol
• 别名: 2-{[4-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 14.9378195
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.855166
• LogD (pH = 7.4): 2.5742633
• Log P: 2.6019065
• 摩尔折射率: 88.3804 cm^3
• 极化性: 34.66493 Å^3
• 极化表面积: 70.17 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: 2.7
• LOG S: -3.67
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 5