4-methyl-6-(4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 747359
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: n1c(N2CCN(c3nc4[nH]ccc4cc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H19N7/c1-11-10-14(21-16(17)19-11)23-8-6-22(7-9-23)13-3-2-12-4-5-18-15(12)20-13/h2-5,10H,6-9H2,1H3,(H,18,20)(H2,17,19,21)
• InChIKey: LRXHVZWPEIVBCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.486214
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.054665033
• LogD (pH = 7.4): 1.610331
• Log P: 2.314716
• 摩尔折射率: 92.4466 cm^3
• 极化性: 33.58976 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.48
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2