N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 539531
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H18N6O2/c1-27(13-18-25-17-10-6-5-9-16(17)19(28)26-18)20(29)14-11-22-21(23-12-14)24-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,22,23,24)(H,25,26,28)
• InChIKey: AOAVPGNQDRXTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.648396
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9408263
• LogD (pH = 7.4): 1.9390848
• Log P: 1.9412092
• 摩尔折射率: 110.8571 cm^3
• 极化性: 40.051373 Å^3
• 极化表面积: 99.58 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: 5
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.67
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5