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

• ChemBase编号: 618692
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C17H22N4OS/c1-12-15(10-18-17(19-12)20(2)3)16(22)21(4)11-13-7-6-8-14(9-13)23-5/h6-10H,11H2,1-5H3
• InChIKey: GJNYRZNRDCBJEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6176486
• LogD (pH = 7.4): 2.6186059
• Log P: 2.6186182
• 摩尔折射率: 97.9317 cm^3
• 极化性: 36.11779 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.79
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5