3-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-8-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 693557
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: n1(c(=O)c2c(nc1)c(OC)ccc2)Cc1nc(cc(n1)C)O
• Canonical SMILES: COc1cccc2c1ncn(c2=O)Cc1nc(C)cc(n1)O
• InChI: InChI=1S/C15H14N4O3/c1-9-6-13(20)18-12(17-9)7-19-8-16-14-10(15(19)21)4-3-5-11(14)22-2/h3-6,8H,7H2,1-2H3,(H,17,18,20)
• InChIKey: HMODPSJLWYCJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-8-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-8-methoxyquinazolin-4-one
• 别名: 3-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-8-methoxyquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.896542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.419482
• LogD (pH = 7.4): 1.4194776
• Log P: 1.4194912
• 摩尔折射率: 81.9328 cm^3
• 极化性: 29.569828 Å^3
• 极化表面积: 87.91 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.4
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 3