4-ethyl-6-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 849185
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c12c(noc2CCN(c2nc(nc(c2)CC)N(C)C)C1)c1cc(F)ccc1
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C20H22FN5O/c1-4-15-11-18(23-20(22-15)25(2)3)26-9-8-17-16(12-26)19(24-27-17)13-6-5-7-14(21)10-13/h5-7,10-11H,4,8-9,12H2,1-3H3
• InChIKey: WYPNWGBHZSFURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-ethyl-6-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,N-dimethylpyrimidin-2-amine
• 别名: 4-ethyl-6-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.692382
• LogD (pH = 7.4): 4.0155487
• Log P: 4.366957
• 摩尔折射率: 105.3901 cm^3
• 极化性: 38.99973 Å^3
• 极化表面积: 58.29 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: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.18
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4