N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 827605
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N(C(=O)c1cnc(nc1)Nc1ccccc1)(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cnc(nc1)Nc1ccccc1)C1CC1
• InChI: InChI=1S/C22H22N4O2/c1-28-20-10-6-5-7-16(20)15-26(19-11-12-19)21(27)17-13-23-22(24-14-17)25-18-8-3-2-4-9-18/h2-10,13-14,19H,11-12,15H2,1H3,(H,23,24,25)
• InChIKey: LLLQWCADLGRFOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-cyclopropyl-N-(2-methoxybenzyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.806352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4988008
• LogD (pH = 7.4): 3.4988043
• Log P: 3.498806
• 摩尔折射率: 108.3133 cm^3
• 极化性: 40.851006 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.81
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7