4-(5-aminopyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 525436
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: n1c(cc(nc1N)c1cc(N)cnc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1cncc(c1)N
• InChI: InChI=1S/C14H19N7/c1-20-2-4-21(5-3-20)13-7-12(18-14(16)19-13)10-6-11(15)9-17-8-10/h6-9H,2-5,15H2,1H3,(H2,16,18,19)
• InChIKey: IRDMGSBKNWGGCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-aminopyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(5-aminopyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-(5-aminopyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.68495
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3052576
• LogD (pH = 7.4): 0.028573852
• Log P: 0.4356938
• 摩尔折射率: 85.4686 cm^3
• 极化性: 32.01355 Å^3
• 极化表面积: 97.19 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: 4
• 质子供体: 2
• Log P: -0.24
• LOG S: -0.07
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 2