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

• ChemBase编号: 337681
• 分子式: C13H17F3N4O2
• 平均质量: 318.2948896
• 单一同位素质量: 318.13036046
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CCC(F)(F)F)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CCC(F)(F)F
• InChI: InChI=1S/C13H17F3N4O2/c1-19(2)12-17-9-7-20(6-4-8(9)11(22)18-12)10(21)3-5-13(14,15)16/h3-7H2,1-2H3,(H,17,18,22)
• InChIKey: SPDIPNGYSSBJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-(4,4,4-trifluorobutanoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(4,4,4-trifluorobutanoyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-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: 8.257118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07164856
• LogD (pH = 7.4): 0.051745355
• Log P: 0.102209926
• 摩尔折射率: 74.2153 cm^3
• 极化性: 26.776573 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.18
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3