2-chloro-N-{2-[(2-methylpyrimidin-5-yl)formamido]ethyl}benzamide

• ChemBase编号: 561526
• 分子式: C15H15ClN4O2
• 平均质量: 318.7582
• 单一同位素质量: 318.08835342
• SMILES: c1(C(=O)NCCNC(=O)c2cnc(nc2)C)c(Cl)cccc1
• Canonical SMILES: Cc1ncc(cn1)C(=O)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H15ClN4O2/c1-10-19-8-11(9-20-10)14(21)17-6-7-18-15(22)12-4-2-3-5-13(12)16/h2-5,8-9H,6-7H2,1H3,(H,17,21)(H,18,22)
• InChIKey: ZYEQZAVSSSHOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(2-methylpyrimidin-5-yl)formamido]ethyl}benzamide
• IUPAC传统名: 2-chloro-N-{2-[(2-methylpyrimidin-5-yl)formamido]ethyl}benzamide
• 别名: N-{2-[(2-chlorobenzoyl)amino]ethyl}-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.056007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9401385
• LogD (pH = 7.4): 0.9401563
• Log P: 0.9401574
• 摩尔折射率: 84.1907 cm^3
• 极化性: 31.201874 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 0.26
• LOG S: -3.06
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5