N-cyclohexyl-4-hydroxy-N-(2-hydroxy-2-phenylethyl)-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 410052
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(c1c(nc(nc1)C)O)N(CC(c1ccccc1)O)C1CCCCC1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(C1CCCCC1)CC(c1ccccc1)O
• InChI: InChI=1S/C20H25N3O3/c1-14-21-12-17(19(25)22-14)20(26)23(16-10-6-3-7-11-16)13-18(24)15-8-4-2-5-9-15/h2,4-5,8-9,12,16,18,24H,3,6-7,10-11,13H2,1H3,(H,21,22,25)
• InChIKey: ZHEKJPPIHXBUCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-hydroxy-N-(2-hydroxy-2-phenylethyl)-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-4-hydroxy-N-(2-hydroxy-2-phenylethyl)-2-methylpyrimidine-5-carboxamide
• 别名: N-cyclohexyl-4-hydroxy-N-(2-hydroxy-2-phenylethyl)-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.934938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5915961
• LogD (pH = 7.4): 3.591478
• Log P: 3.5916016
• 摩尔折射率: 100.1022 cm^3
• 极化性: 37.970566 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.44
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5