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

• ChemBase编号: 825656
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1cc(cc(c1)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H17N3O4/c1-22-11-5-10(6-12(7-11)23-2)16(21)19-4-3-13-14(8-19)17-9-18-15(13)20/h5-7,9H,3-4,8H2,1-2H3,(H,17,18,20)
• InChIKey: AVYXVSOHAYVLMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0061874837
• LogD (pH = 7.4): -0.010274477
• Log P: -0.006129532
• 摩尔折射率: 84.4424 cm^3
• 极化性: 31.38629 Å^3
• 极化表面积: 80.23 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: 1
• Log P: 0.8
• LOG S: -2.18
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 3