1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 537668
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: c12c(ncnc1CN(C(=O)C(c1ccc(C(F)(F)F)cc1)O)CC2)N(C)C
• Canonical SMILES: O=C(C(c1ccc(cc1)C(F)(F)F)O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C18H19F3N4O2/c1-24(2)16-13-7-8-25(9-14(13)22-10-23-16)17(27)15(26)11-3-5-12(6-4-11)18(19,20)21/h3-6,10,15,26H,7-9H2,1-2H3
• InChIKey: ICAKJATWEXCIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone
• 别名: 2-[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxo-1-[4-(trifluoromethyl)phenyl]ethanol

理论计算性质

JChem

• Acid pKa: 12.4159975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0180628
• LogD (pH = 7.4): 2.038645
• Log P: 2.0389183
• 摩尔折射率: 95.0995 cm^3
• 极化性: 34.40891 Å^3
• 极化表面积: 69.56 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: 1.71
• LOG S: -3.43
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3