7-(2,3-dichlorobenzoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 439143
• 分子式: C14H11Cl2N3O2
• 平均质量: 324.16204
• 单一同位素质量: 323.02283197
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1c(c(Cl)ccc1)Cl)CC2
• Canonical SMILES: O=C(c1cccc(c1Cl)Cl)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C14H11Cl2N3O2/c15-10-3-1-2-9(12(10)16)14(21)19-5-4-8-11(6-19)17-7-18-13(8)20/h1-3,7H,4-6H2,(H,17,18,20)
• InChIKey: LLSOQMIHRYPSCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dichlorobenzoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2,3-dichlorobenzoyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2,3-dichlorobenzoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.865077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5171353
• LogD (pH = 7.4): 1.5043621
• Log P: 1.5173024
• 摩尔折射率: 81.1256 cm^3
• 极化性: 30.193802 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.9
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 1