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

• ChemBase编号: 336168
• 分子式: C12H17N7
• 平均质量: 259.31028
• 单一同位素质量: 259.15454358
• SMILES: n1c(cc(c2c[nH]nc2)nc1N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1c[nH]nc1
• InChI: InChI=1S/C12H17N7/c1-18-2-4-19(5-3-18)11-6-10(16-12(13)17-11)9-7-14-15-8-9/h6-8H,2-5H2,1H3,(H,14,15)(H2,13,16,17)
• InChIKey: VFVAYAJYQHUFEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.814957
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7047979
• LogD (pH = 7.4): 0.39890254
• Log P: 0.7864762
• 摩尔折射率: 76.6125 cm^3
• 极化性: 28.581398 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: 0.37
• LOG S: -0.4
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2