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

• ChemBase编号: 520061
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(c2nc(ncc2CC)C)c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2nc(C)ncc2CC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H19N5O/c1-3-11-9-19-10(2)20-15(11)13-8-14(17-6-7-22)21-16-12(13)4-5-18-16/h4-5,8-9,22H,3,6-7H2,1-2H3,(H2,17,18,21)
• InChIKey: UAMPWZNFLAPTRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.76465
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1089714
• LogD (pH = 7.4): 2.2471223
• Log P: 2.249211
• 摩尔折射率: 87.4349 cm^3
• 极化性: 33.958492 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: 1.3
• LOG S: -2.48
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 5