N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 455147
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1(c(nnc1)CNC(=O)c1c(nc(nc1)C)O)C1CCCCC1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C15H20N6O2/c1-10-16-7-12(15(23)19-10)14(22)17-8-13-20-18-9-21(13)11-5-3-2-4-6-11/h7,9,11H,2-6,8H2,1H3,(H,17,22)(H,16,19,23)
• InChIKey: NCNLQOUIVPEQPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.935954
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1216351
• LogD (pH = 7.4): 1.1216282
• Log P: 1.1217523
• 摩尔折射率: 86.6377 cm^3
• 极化性: 31.437223 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.18
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 4