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

• ChemBase编号: 644128
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: C(=O)(c1cnc(nc1)CC)N(Cc1ccc(SC)cc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)CC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H21N3OS/c1-4-16-18-10-14(11-19-16)17(21)20(5-2)12-13-6-8-15(22-3)9-7-13/h6-11H,4-5,12H2,1-3H3
• InChIKey: OHENFHBVMZWDMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1857376
• LogD (pH = 7.4): 3.1857498
• Log P: 3.1857498
• 摩尔折射率: 92.9655 cm^3
• 极化性: 34.979378 Å^3
• 极化表面积: 46.09 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: 2.03
• LOG S: -3.23
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6