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

• ChemBase编号: 703507
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(nc(cc(n1)C)NC)c1c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1nc2[nH]ccc2c(c1)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C15H18N6O/c1-9-7-12(16-2)20-15(19-9)11-8-13(17-5-6-22)21-14-10(11)3-4-18-14/h3-4,7-8,22H,5-6H2,1-2H3,(H,16,19,20)(H2,17,18,21)
• InChIKey: OIQJBGOGPFCZJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.582522
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.86832714
• LogD (pH = 7.4): 1.4942042
• Log P: 1.5121528
• 摩尔折射率: 98.914 cm^3
• 极化性: 32.645355 Å^3
• 极化表面积: 98.75 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: 4
• Log P: 1.08
• LOG S: -2.3
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 5