N-cyclohexyl-4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 703268
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(C2CCCCC2)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C16H20N4O2S/c1-10-18-13(9-23-10)14-17-8-12(15(21)19-14)16(22)20(2)11-6-4-3-5-7-11/h8-9,11H,3-7H2,1-2H3,(H,17,19,21)
• InChIKey: SUJVLVJPQHWUGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-cyclohexyl-4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.585201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.519623
• LogD (pH = 7.4): 3.5193512
• Log P: 3.5196266
• 摩尔折射率: 99.5909 cm^3
• 极化性: 34.015938 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.89
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3