3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 504135
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1(c(=O)c2c(nc1)cccc2OC)Cc1nc(cc(n1)C)C
• Canonical SMILES: COc1cccc2c1c(=O)n(cn2)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H16N4O2/c1-10-7-11(2)19-14(18-10)8-20-9-17-12-5-4-6-13(22-3)15(12)16(20)21/h4-7,9H,8H2,1-3H3
• InChIKey: YBPDGBVWIAOWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methoxyquinazolin-4-one
• 别名: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methoxyquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2731086
• LogD (pH = 7.4): 1.2732922
• Log P: 1.2732944
• 摩尔折射率: 84.2299 cm^3
• 极化性: 30.688622 Å^3
• 极化表面积: 67.68 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.28
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 3