4-methyl-6-(3-methyl-1H-pyrazol-4-yl)-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 461473
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(nc(c2c(n[nH]c2)C)cc(n1)C)N1CCCCC1
• Canonical SMILES: Cc1nc(nc(c1)c1c[nH]nc1C)N1CCCCC1
• InChI: InChI=1S/C14H19N5/c1-10-8-13(12-9-15-18-11(12)2)17-14(16-10)19-6-4-3-5-7-19/h8-9H,3-7H2,1-2H3,(H,15,18)
• InChIKey: CYNJZFGRYLEYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(3-methyl-1H-pyrazol-4-yl)-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-methyl-6-(3-methyl-1H-pyrazol-4-yl)-2-(piperidin-1-yl)pyrimidine
• 别名: 4-methyl-6-(3-methyl-1H-pyrazol-4-yl)-2-piperidin-1-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 14.206637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2790706
• LogD (pH = 7.4): 2.2868316
• Log P: 2.2869315
• 摩尔折射率: 76.8735 cm^3
• 极化性: 29.451767 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 3.2
• LOG S: -3.81
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2