N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 362604
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C17H22N4O3S/c1-11-10-12(2)21(16(24)19-11)8-7-18-15(23)17(3,4)20-14(22)13-6-5-9-25-13/h5-6,9-10H,7-8H2,1-4H3,(H,18,23)(H,20,22)
• InChIKey: MPNBKQYXCXIZJT-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]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(2-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.231125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72058266
• LogD (pH = 7.4): 0.72058284
• Log P: 0.7205829
• 摩尔折射率: 97.2358 cm^3
• 极化性: 36.18019 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.64
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6