7-[2-(4-fluorophenoxy)acetyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 765824
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)COc1ccc(F)cc1)CC2
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C20H17FN4O3/c21-14-3-5-15(6-4-14)28-12-18(26)25-9-7-16-17(11-25)23-19(24-20(16)27)13-2-1-8-22-10-13/h1-6,8,10H,7,9,11-12H2,(H,23,24,27)
• InChIKey: FHZLBJUDUVKLGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.951112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7979955
• LogD (pH = 7.4): 0.7891727
• Log P: 0.7998448
• 摩尔折射率: 100.0281 cm^3
• 极化性: 37.433712 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.57
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4