3-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3,4-dihydropteridin-4-one

• ChemBase编号: 381597
• 分子式: C14H8F4N4O
• 平均质量: 324.2331328
• 单一同位素质量: 324.06342378
• SMILES: n1(c(=O)c2c(nc1)nccn2)Cc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(Cn2cnc3c(c2=O)nccn3)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8F4N4O/c15-10-4-8(3-9(5-10)14(16,17)18)6-22-7-21-12-11(13(22)23)19-1-2-20-12/h1-5,7H,6H2
• InChIKey: YMKFTFRXZFOARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3,4-dihydropteridin-4-one
• IUPAC传统名: 3-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}pteridin-4-one
• 别名: 3-[3-fluoro-5-(trifluoromethyl)benzyl]pteridin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2384043
• LogD (pH = 7.4): 2.2384045
• Log P: 2.2384045
• 摩尔折射率: 74.2265 cm^3
• 极化性: 25.728292 Å^3
• 极化表面积: 58.45 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.65
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 2