4-({2-[(2-chlorophenyl)formamido]ethyl}amino)pyrimidine-5-carboxylic acid

• ChemBase编号: 581771
• 分子式: C14H13ClN4O3
• 平均质量: 320.73102
• 单一同位素质量: 320.06761798
• SMILES: c1(c(ncnc1)NCCNC(=O)c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1Cl)NCCNc1ncncc1C(=O)O
• InChI: InChI=1S/C14H13ClN4O3/c15-11-4-2-1-3-9(11)13(20)18-6-5-17-12-10(14(21)22)7-16-8-19-12/h1-4,7-8H,5-6H2,(H,18,20)(H,21,22)(H,16,17,19)
• InChIKey: OSBDNSGFCQDIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[(2-chlorophenyl)formamido]ethyl}amino)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-({2-[(2-chlorophenyl)formamido]ethyl}amino)pyrimidine-5-carboxylic acid
• 别名: 4-({2-[(2-chlorobenzoyl)amino]ethyl}amino)pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5252404
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5148188
• LogD (pH = 7.4): -0.96886814
• Log P: 0.7787202
• 摩尔折射率: 83.3547 cm^3
• 极化性: 30.128067 Å^3
• 极化表面积: 104.21 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: 5
• 质子供体: 3
• Log P: 2.78
• LOG S: -3.22
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6