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

• ChemBase编号: 742596
• 分子式: C16H15F3N4O2
• 平均质量: 352.3111096
• 单一同位素质量: 352.1147104
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)CCC(F)(F)F)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)CCC(F)(F)F
• InChI: InChI=1S/C16H15F3N4O2/c17-16(18,19)5-3-13(24)23-7-4-11-12(9-23)21-14(22-15(11)25)10-2-1-6-20-8-10/h1-2,6,8H,3-5,7,9H2,(H,21,22,25)
• InChIKey: FORQLNAKTFJARD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.201116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4730267
• LogD (pH = 7.4): 0.41950244
• Log P: 0.47550535
• 摩尔折射率: 83.8608 cm^3
• 极化性: 30.542953 Å^3
• 极化表面积: 74.66 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: 1.56
• LOG S: -3.1
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3