N-{3-[ethyl(phenyl)carbamoyl]phenyl}-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 391738
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C(=O)(N(c1ccccc1)CC)c1cc(NC(=O)c2nc(nc(c2)C)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)c1cc(C)nc(n1)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-4-26(19-11-6-5-7-12-19)22(28)17-9-8-10-18(14-17)25-21(27)20-13-15(2)23-16(3)24-20/h5-14H,4H2,1-3H3,(H,25,27)
• InChIKey: LJFLAABIYDJMIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[ethyl(phenyl)carbamoyl]phenyl}-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-{3-[ethyl(phenyl)carbamoyl]phenyl}-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-(3-{[ethyl(phenyl)amino]carbonyl}phenyl)-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.420619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4525034
• LogD (pH = 7.4): 3.452472
• Log P: 3.4525123
• 摩尔折射率: 110.4977 cm^3
• 极化性: 40.973022 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 3.28
• LOG S: -4.73
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5