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

• ChemBase编号: 336136
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: C(=O)(c1cnc(nc1)CC)N(CCSc1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)CC)CCSc1ccc(cc1)C
• InChI: InChI=1S/C18H23N3OS/c1-4-17-19-12-15(13-20-17)18(22)21(5-2)10-11-23-16-8-6-14(3)7-9-16/h6-9,12-13H,4-5,10-11H2,1-3H3
• InChIKey: JITHEEGWJAUDCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.493762
• LogD (pH = 7.4): 3.4937742
• Log P: 3.4937744
• 摩尔折射率: 97.6863 cm^3
• 极化性: 36.748875 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.92
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7