N-(4-chloro-3-methylphenyl)-2-({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}amino)acetamide

• ChemBase编号: 412259
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: [nH]1c(nc(cc1=O)C)NCCNCC(=O)Nc1cc(c(cc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CNCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H20ClN5O2/c1-10-7-12(3-4-13(10)17)21-15(24)9-18-5-6-19-16-20-11(2)8-14(23)22-16/h3-4,7-8,18H,5-6,9H2,1-2H3,(H,21,24)(H2,19,20,22,23)
• InChIKey: UQMUATUMRJYZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}amino)acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-({2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}amino)acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 9.105956
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.22654003
• LogD (pH = 7.4): 1.1899694
• Log P: 1.3595672
• 摩尔折射率: 95.6745 cm^3
• 极化性: 35.396553 Å^3
• 极化表面积: 94.62 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: 2.06
• LOG S: -3.51
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 7