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

• ChemBase编号: 758080
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNc1nc(nc(c1)OC)OC
• Canonical SMILES: COc1cc(NCc2nc3ccccc3c(=O)[nH]2)nc(n1)OC
• InChI: InChI=1S/C15H15N5O3/c1-22-13-7-11(19-15(20-13)23-2)16-8-12-17-10-6-4-3-5-9(10)14(21)18-12/h3-7H,8H2,1-2H3,(H,16,19,20)(H,17,18,21)
• InChIKey: KCWGLXNHPFCPLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6540575
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5475401
• LogD (pH = 7.4): 1.5474834
• Log P: 1.5496416
• 摩尔折射率: 87.2463 cm^3
• 极化性: 30.877186 Å^3
• 极化表面积: 97.73 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: 6
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.2
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 5