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

• ChemBase编号: 738322
• 分子式: C20H15ClFN3O2
• 平均质量: 383.8034032
• 单一同位素质量: 383.08368264
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1cc(c(cc1)Cl)F)CC2
• Canonical SMILES: O=C(c1ccc(c(c1)F)Cl)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H15ClFN3O2/c21-15-7-6-13(10-16(15)22)20(27)25-9-8-14-17(11-25)23-18(24-19(14)26)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,23,24,26)
• InChIKey: YUUZPGHBXKIJJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.756041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9586189
• LogD (pH = 7.4): 2.9422872
• Log P: 2.9588327
• 摩尔折射率: 101.6982 cm^3
• 极化性: 37.48596 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.8
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2