7-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 751212
• 分子式: C16H13F4N3O3
• 平均质量: 371.2863328
• 单一同位素质量: 371.08930417
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1c(OC(C(F)F)(F)F)cccc1)CC2
• Canonical SMILES: FC(C(Oc1ccccc1C(=O)N1CCc2c(C1)nc[nH]c2=O)(F)F)F
• InChI: InChI=1S/C16H13F4N3O3/c17-15(18)16(19,20)26-12-4-2-1-3-10(12)14(25)23-6-5-9-11(7-23)21-8-22-13(9)24/h1-4,8,15H,5-7H2,(H,21,22,24)
• InChIKey: DZPDPEQVQNMZKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4659625
• LogD (pH = 7.4): 1.4618713
• Log P: 1.4660162
• 摩尔折射率: 83.1047 cm^3
• 极化性: 30.003338 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.04
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3