4-methyl-6-(3-methyl-1H-pyrazol-5-yl)-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 691113
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(nc(c2[nH]nc(c2)C)cc(n1)C)N1CCCCC1
• Canonical SMILES: Cc1nc(nc(c1)c1[nH]nc(c1)C)N1CCCCC1
• InChI: InChI=1S/C14H19N5/c1-10-8-12(13-9-11(2)17-18-13)16-14(15-10)19-6-4-3-5-7-19/h8-9H,3-7H2,1-2H3,(H,17,18)
• InChIKey: DSPIBGCXUIBVNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(3-methyl-1H-pyrazol-5-yl)-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-methyl-6-(5-methyl-2H-pyrazol-3-yl)-2-(piperidin-1-yl)pyrimidine
• 别名: 4-methyl-6-(3-methyl-1H-pyrazol-5-yl)-2-piperidin-1-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 12.230493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1851983
• LogD (pH = 7.4): 2.2066457
• Log P: 2.2069325
• 摩尔折射率: 76.751 cm^3
• 极化性: 29.443346 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: 3.15
• LOG S: -3.77
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2