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

• ChemBase编号: 709980
• 分子式: C9H8F5N3O
• 平均质量: 269.171336
• 单一同位素质量: 269.05875299
• SMILES: c1(C(C(F)(F)F)(F)F)[nH]c(=O)c2c(n1)CNCC2
• Canonical SMILES: O=c1[nH]c(nc2c1CCNC2)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C9H8F5N3O/c10-8(11,9(12,13)14)7-16-5-3-15-2-1-4(5)6(18)17-7/h15H,1-3H2,(H,16,17,18)
• InChIKey: GSGQUHZPVZOZNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8587224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3676582
• LogD (pH = 7.4): -0.35165027
• Log P: -0.36083832
• 摩尔折射率: 51.4483 cm^3
• 极化性: 18.497385 Å^3
• 极化表面积: 53.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -3.98
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1