N-[(5-chlorothiophen-2-yl)methyl]-4-ethyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 583236
• 分子式: C13H16ClN3O2S
• 平均质量: 313.80304
• 单一同位素质量: 313.06517545
• SMILES: C1(=C(NC(=O)NC1CC)C)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: CCC1NC(=O)NC(=C1C(=O)NCc1ccc(s1)Cl)C
• InChI: InChI=1S/C13H16ClN3O2S/c1-3-9-11(7(2)16-13(19)17-9)12(18)15-6-8-4-5-10(14)20-8/h4-5,9H,3,6H2,1-2H3,(H,15,18)(H2,16,17,19)
• InChIKey: LMTDQRPRIBETHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-4-ethyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-4-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-4-ethyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.394084
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.4832523
• LogD (pH = 7.4): 1.483249
• Log P: 1.4832529
• 摩尔折射率: 78.7623 cm^3
• 极化性: 30.16103 Å^3
• 极化表面积: 70.23 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: 2
• 质子供体: 3
• Log P: 2.43
• LOG S: -3.56
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4