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

• ChemBase编号: 713387
• 分子式: C11H12F3N3O2
• 平均质量: 275.2270896
• 单一同位素质量: 275.0881613
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)CCC(F)(F)F)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)CCC(F)(F)F
• InChI: InChI=1S/C11H12F3N3O2/c12-11(13,14)3-1-9(18)17-4-2-7-8(5-17)15-6-16-10(7)19/h6H,1-5H2,(H,15,16,19)
• InChIKey: MFRKRNUAUMBKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4,4,4-trifluorobutanoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(4,4,4-trifluorobutanoyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 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: 8.615082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20999259
• LogD (pH = 7.4): -0.23237932
• Log P: -0.20969538
• 摩尔折射率: 60.8567 cm^3
• 极化性: 22.01686 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.75
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3