N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-5-(propan-2-yl)thiophene-3-carboxamide

• ChemBase编号: 538564
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(cc(sc1)C(C)C)C(=O)NCCc1nc([nH]c(=O)c1)C
• Canonical SMILES: O=C(c1csc(c1)C(C)C)NCCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C15H19N3O2S/c1-9(2)13-6-11(8-21-13)15(20)16-5-4-12-7-14(19)18-10(3)17-12/h6-9H,4-5H2,1-3H3,(H,16,20)(H,17,18,19)
• InChIKey: NEJABHXDBRWHBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-5-(propan-2-yl)thiophene-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]thiophene-3-carboxamide
• 别名: 5-isopropyl-N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.288232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4299955
• LogD (pH = 7.4): 1.4251267
• Log P: 1.4300683
• 摩尔折射率: 84.5074 cm^3
• 极化性: 31.162357 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: 1.29
• LOG S: -2.53
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5