6-tert-butyl-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-2,3-dihydropyrimidine-4-carboxamide

• ChemBase编号: 836129
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1c(=O)[nH]c(cc1C(C)(C)C)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)c1cc(nc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C16H21N3O2S/c1-10-5-6-11(22-10)7-8-17-14(20)12-9-13(16(2,3)4)19-15(21)18-12/h5-6,9H,7-8H2,1-4H3,(H,17,20)(H,18,19,21)
• InChIKey: OWEFTEVPQHJRFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-2,3-dihydropyrimidine-4-carboxamide
• IUPAC传统名: 6-tert-butyl-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-pyrimidine-4-carboxamide
• 别名: 6-tert-butyl-N-[2-(5-methyl-2-thienyl)ethyl]-2-oxo-2,3-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.566623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.025111
• LogD (pH = 7.4): 3.000176
• Log P: 3.0254416
• 摩尔折射率: 88.7061 cm^3
• 极化性: 33.195526 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.21
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5