2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-1-[3-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase编号: 691560
• 分子式: C16H15F3N4O2
• 平均质量: 352.3111096
• 单一同位素质量: 352.1147104
• SMILES: c12c(c(nc(n1)C)NCC(c1cc(C(F)(F)F)ccc1)O)c(no2)C
• Canonical SMILES: Cc1nc(NCC(c2cccc(c2)C(F)(F)F)O)c2c(n1)onc2C
• InChI: InChI=1S/C16H15F3N4O2/c1-8-13-14(21-9(2)22-15(13)25-23-8)20-7-12(24)10-4-3-5-11(6-10)16(17,18)19/h3-6,12,24H,7H2,1-2H3,(H,20,21,22)
• InChIKey: UGVXEQLGGROCFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC传统名: 2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-1-[3-(trifluoromethyl)phenyl]ethanol
• 别名: 2-[(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)amino]-1-[3-(trifluoromethyl)phenyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.018514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8236072
• LogD (pH = 7.4): 2.8237712
• Log P: 2.8237736
• 摩尔折射率: 86.7166 cm^3
• 极化性: 31.128557 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -4.35
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5