N'-(3-chloro-2-methylphenyl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]propanediamide

• ChemBase编号: 722722
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)CC(=O)Nc1c(c(Cl)ccc1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)Cl)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H17ClN4O3/c1-9-6-15(23)21-13(19-9)8-18-14(22)7-16(24)20-12-5-3-4-11(17)10(12)2/h3-6H,7-8H2,1-2H3,(H,18,22)(H,20,24)(H,19,21,23)
• InChIKey: HFMSRQWAJFJTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-2-methylphenyl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]propanediamide
• IUPAC传统名: N'-(3-chloro-2-methylphenyl)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]propanediamide
• 别名: N-(3-chloro-2-methylphenyl)-N'-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 9.111309
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0316033
• LogD (pH = 7.4): 1.0243019
• Log P: 1.0317019
• 摩尔折射率: 92.4397 cm^3
• 极化性: 33.991352 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: -0.02
• LOG S: -3.04
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5