4-hydroxy-N,2-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 585676
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)c(nc(nc1)C)O
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cnc(nc1O)C)C
• InChI: InChI=1S/C15H17N3O2S/c1-10-16-8-13(14(19)17-10)15(20)18(2)9-11-5-4-6-12(7-11)21-3/h4-8H,9H2,1-3H3,(H,16,17,19)
• InChIKey: PPMMPRSOGBAJOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N,2-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N,2-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N,2-dimethyl-N-[3-(methylthio)benzyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.939612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.183915
• LogD (pH = 7.4): 3.1837983
• Log P: 3.1839204
• 摩尔折射率: 85.8844 cm^3
• 极化性: 31.914667 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.2
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4