4-(3-methyl-1H-pyrazol-5-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 672679
• 分子式: C13H19N7
• 平均质量: 273.33686
• 单一同位素质量: 273.17019364
• SMILES: n1c(cc(c2[nH]nc(c2)C)nc1N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1[nH]nc(c1)C
• InChI: InChI=1S/C13H19N7/c1-9-7-11(18-17-9)10-8-12(16-13(14)15-10)20-5-3-19(2)4-6-20/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,14,15,16)
• InChIKey: CGXSNMJLKKTVPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.158756
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6992964
• LogD (pH = 7.4): 0.44878423
• Log P: 0.8378475
• 摩尔折射率: 81.0815 cm^3
• 极化性: 30.33513 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: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -0.85
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2