2-({4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol

• ChemBase编号: 834988
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1c(c2c3c(nc(c2)NCCO)[nH]cc3)ncc(c1N(C)C)C
• Canonical SMILES: OCCNc1cc(c2ncc(c(n2)N(C)C)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H20N6O/c1-10-9-19-15(21-16(10)22(2)3)12-8-13(17-6-7-23)20-14-11(12)4-5-18-14/h4-5,8-9,23H,6-7H2,1-3H3,(H2,17,18,20)
• InChIKey: QOIOGKGKQXXKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol
• 别名: 2-({4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 14.583239
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3176377
• LogD (pH = 7.4): 2.4550061
• Log P: 2.4570234
• 摩尔折射率: 103.5985 cm^3
• 极化性: 34.487335 Å^3
• 极化表面积: 89.96 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: 4
• 质子供体: 3
• Log P: 1.81
• LOG S: -3.02
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 5