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

• ChemBase编号: 426636
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)C(NC(=O)c1sccc1)(C)C)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C15H18N4O3S/c1-9-7-12(20)18-11(17-9)8-16-14(22)15(2,3)19-13(21)10-5-4-6-23-10/h4-7H,8H2,1-3H3,(H,16,22)(H,19,21)(H,17,18,20)
• InChIKey: NIUUBCPSBUEUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(1,1-dimethyl-2-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]amino}-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.111363
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.25090972
• LogD (pH = 7.4): 0.2436092
• Log P: 0.2510082
• 摩尔折射率: 87.5434 cm^3
• 极化性: 32.523697 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: -0.59
• LOG S: -2.44
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5