4-hydroxy-N-[1-(4-methanesulfonylphenyl)propyl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 375002
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c1(C(=O)NC(c2ccc(S(=O)(=O)C)cc2)CC)c(nc(nc1)C)O
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C16H19N3O4S/c1-4-14(11-5-7-12(8-6-11)24(3,22)23)19-16(21)13-9-17-10(2)18-15(13)20/h5-9,14H,4H2,1-3H3,(H,19,21)(H,17,18,20)
• InChIKey: HDNJCXXKFFNOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[1-(4-methanesulfonylphenyl)propyl]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[1-(4-methanesulfonylphenyl)propyl]-2-methylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-{1-[4-(methylsulfonyl)phenyl]propyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.942145
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0510747
• LogD (pH = 7.4): 2.050959
• Log P: 2.0510802
• 摩尔折射率: 91.1752 cm^3
• 极化性: 34.904743 Å^3
• 极化表面积: 109.25 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: 6
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.32
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 5