2-ethyl-N-[4-methyl-3-(4-methylbenzamido)phenyl]pyrimidine-5-carboxamide

• ChemBase编号: 785157
• 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(NC(=O)c2ccc(cc2)C)c(cc1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)Nc1ccc(c(c1)NC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H22N4O2/c1-4-20-23-12-17(13-24-20)22(28)25-18-10-7-15(3)19(11-18)26-21(27)16-8-5-14(2)6-9-16/h5-13H,4H2,1-3H3,(H,25,28)(H,26,27)
• InChIKey: TZHYOUJOXQKGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[4-methyl-3-(4-methylbenzamido)phenyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[4-methyl-3-(4-methylbenzamido)phenyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{4-methyl-3-[(4-methylbenzoyl)amino]phenyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.328023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3227806
• LogD (pH = 7.4): 4.3227854
• Log P: 4.3227906
• 摩尔折射率: 113.123 cm^3
• 极化性: 40.892395 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: 3.0
• LOG S: -4.49
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5