N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-benzothiophene-5-carboxamide

• ChemBase编号: 729194
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc2c(scc2)cc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C17H17N3O2S/c1-11-9-12(2)20(17(22)19-11)7-6-18-16(21)14-3-4-15-13(10-14)5-8-23-15/h3-5,8-10H,6-7H2,1-2H3,(H,18,21)
• InChIKey: OSFVPDHUTDJLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-benzothiophene-5-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.939445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7874789
• LogD (pH = 7.4): 1.7874794
• Log P: 1.7874795
• 摩尔折射率: 91.6753 cm^3
• 极化性: 35.02224 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.89
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4