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

• ChemBase编号: 485097
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(c2ncc(cn2)C)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(cc2)c2ncc(cn2)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H19N5O/c1-13-11-23-19(24-12-13)15-4-2-14(3-5-15)17-10-18(21-8-9-26)25-20-16(17)6-7-22-20/h2-7,10-12,26H,8-9H2,1H3,(H2,21,22,25)
• InChIKey: UVBYAWAIXZUTGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.936586
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6791663
• LogD (pH = 7.4): 3.2681563
• Log P: 3.2851985
• 摩尔折射率: 113.9926 cm^3
• 极化性: 40.66487 Å^3
• 极化表面积: 86.72 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: 2.88
• LOG S: -4.18
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 5