2-(dimethylamino)-N,4-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 837680
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(C(=O)N(CCSc2ccc(cc2)C)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C18H24N4OS/c1-13-6-8-15(9-7-13)24-11-10-22(5)17(23)16-12-19-18(21(3)4)20-14(16)2/h6-9,12H,10-11H2,1-5H3
• InChIKey: WBPPZVRTPQKDKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9486291
• LogD (pH = 7.4): 2.9495897
• Log P: 2.949602
• 摩尔折射率: 102.6525 cm^3
• 极化性: 37.88632 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.47
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6