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

• ChemBase编号: 447089
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C16H21N5O3S/c1-10-9-12(22)20-15(19-10)18-7-6-17-14(24)16(2,3)21-13(23)11-5-4-8-25-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,24)(H,21,23)(H2,18,19,20,22)
• InChIKey: PNZKDNJNIYWZLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101939
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.3598487
• LogD (pH = 7.4): 0.37153867
• Log P: 0.3793848
• 摩尔折射率: 95.7069 cm^3
• 极化性: 35.509613 Å^3
• 极化表面积: 111.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.61
• LOG S: -2.37
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 7