N-[2-(dimethylamino)ethyl]-2-ethyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 749964
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1ccc(s1)C)CCN(C)C
• InChI: InChI=1S/C17H24N4OS/c1-5-16-18-10-14(11-19-16)17(22)21(9-8-20(3)4)12-15-7-6-13(2)23-15/h6-7,10-11H,5,8-9,12H2,1-4H3
• InChIKey: RQBNSZRIBCANJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-ethyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-ethyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-ethyl-N-[(5-methyl-2-thienyl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11792126
• LogD (pH = 7.4): 1.6649183
• Log P: 2.7637484
• 摩尔折射率: 95.4233 cm^3
• 极化性: 35.72609 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.69
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7