7-(3-hydroxy-4-methoxybenzoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 584223
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1cc(c(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C15H15N3O4/c1-22-13-3-2-9(6-12(13)19)15(21)18-5-4-10-11(7-18)16-8-17-14(10)20/h2-3,6,8,19H,4-5,7H2,1H3,(H,16,17,20)
• InChIKey: SDFNRINWGNBMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-hydroxy-4-methoxybenzoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(3-hydroxy-4-methoxybenzoyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(3-hydroxy-4-methoxybenzoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.011911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15215331
• LogD (pH = 7.4): -0.16199276
• Log P: -0.15202358
• 摩尔折射率: 79.9601 cm^3
• 极化性: 29.489254 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.5
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 2