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

• ChemBase编号: 477870
• 分子式: C12H17N7
• 平均质量: 259.31028
• 单一同位素质量: 259.15454358
• SMILES: n1c(cc(nc1N)c1n[nH]cc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1n[nH]cc1
• InChI: InChI=1S/C12H17N7/c1-18-4-6-19(7-5-18)11-8-10(15-12(13)16-11)9-2-3-14-17-9/h2-3,8H,4-7H2,1H3,(H,14,17)(H2,13,15,16)
• InChIKey: PNQUKMMTBATRPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.809341
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.83396214
• LogD (pH = 7.4): 0.81200397
• Log P: 1.1723264
• 摩尔折射率: 76.2405 cm^3
• 极化性: 28.584785 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: 0.32
• LOG S: -1.67
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2