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

• ChemBase编号: 383833
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c1(c(c(c(s1)C)C)C(=O)NCc1cc(=O)[nH]cn1)NC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)Nc1sc(c(c1C(=O)NCc1nc[nH]c(=O)c1)C)C
• InChI: InChI=1S/C16H20N4O3S/c1-8(2)14(22)20-16-13(9(3)10(4)24-16)15(23)17-6-11-5-12(21)19-7-18-11/h5,7-8H,6H2,1-4H3,(H,17,23)(H,20,22)(H,18,19,21)
• InChIKey: QCMWGBFPSJCJMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.380622
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4004116
• LogD (pH = 7.4): 2.3964412
• Log P: 2.400472
• 摩尔折射率: 94.4214 cm^3
• 极化性: 34.18666 Å^3
• 极化表面积: 99.66 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: 4
• 质子供体: 3
• Log P: 0.33
• LOG S: -3.33
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5