4-hydroxy-N,2-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrimidine-5-carboxamide

• ChemBase编号: 494002
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(=O)N(CCCSc2ccc(cc2)C)C)c(nc(nc1)C)O
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1cnc(nc1O)C)C
• InChI: InChI=1S/C17H21N3O2S/c1-12-5-7-14(8-6-12)23-10-4-9-20(3)17(22)15-11-18-13(2)19-16(15)21/h5-8,11H,4,9-10H2,1-3H3,(H,18,19,21)
• InChIKey: APVKWOOWEZNXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N,2-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N,2-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N,2-dimethyl-N-{3-[(4-methylphenyl)thio]propyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.943746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7109344
• LogD (pH = 7.4): 3.7108192
• Log P: 3.71094
• 摩尔折射率: 95.3166 cm^3
• 极化性: 35.519882 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.27
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6