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

• ChemBase编号: 434191
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C15H15N5O/c1-9-7-10(2)18-15(17-9)16-8-13-19-12-6-4-3-5-11(12)14(21)20-13/h3-7H,8H2,1-2H3,(H,16,17,18)(H,19,20,21)
• InChIKey: JVIPDRVDBIEOOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.653105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.90808374
• LogD (pH = 7.4): 0.9362694
• Log P: 0.93880945
• 摩尔折射率: 82.8759 cm^3
• 极化性: 29.304876 Å^3
• 极化表面积: 79.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.2
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3