2-ethyl-N-{3-[(2-ethylphenyl)carbamoyl]phenyl}pyrimidine-5-carboxamide

• ChemBase编号: 825081
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C(=O)(c1cnc(nc1)CC)Nc1cc(C(=O)Nc2c(CC)cccc2)ccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)Nc1cccc(c1)C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C22H22N4O2/c1-3-15-8-5-6-11-19(15)26-21(27)16-9-7-10-18(12-16)25-22(28)17-13-23-20(4-2)24-14-17/h5-14H,3-4H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: MHBCVTBLZMXUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{3-[(2-ethylphenyl)carbamoyl]phenyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{3-[(2-ethylphenyl)carbamoyl]phenyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-(3-{[(2-ethylphenyl)amino]carbonyl}phenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.526491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.243212
• LogD (pH = 7.4): 4.2431912
• Log P: 4.2432227
• 摩尔折射率: 112.6828 cm^3
• 极化性: 40.96926 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.36
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6