2-{[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 354243
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNc1nc(nc(c1)C)CCC
• Canonical SMILES: CCCc1nc(NCc2nc3ccccc3c(=O)[nH]2)cc(n1)C
• InChI: InChI=1S/C17H19N5O/c1-3-6-14-19-11(2)9-15(21-14)18-10-16-20-13-8-5-4-7-12(13)17(23)22-16/h4-5,7-9H,3,6,10H2,1-2H3,(H,18,19,21)(H,20,22,23)
• InChIKey: BIVMUHYXWGPUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl}-3H-quinazolin-4-one
• 别名: 2-{[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.654753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0127463
• LogD (pH = 7.4): 2.2302916
• Log P: 2.3413286
• 摩尔折射率: 92.5042 cm^3
• 极化性: 32.97744 Å^3
• 极化表面积: 79.27 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: 2.17
• LOG S: -3.31
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5