4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-5,6-dimethylthieno[2,3-d]pyrimidine

• ChemBase编号: 514226
• 分子式: C20H17FN4OS
• 平均质量: 380.4385832
• 单一同位素质量: 380.1107104
• SMILES: c12c(noc2CCN(c2c3c(sc(c3C)C)ncn2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C20H17FN4OS/c1-11-12(2)27-20-17(11)19(22-10-23-20)25-7-6-16-15(9-25)18(24-26-16)13-4-3-5-14(21)8-13/h3-5,8,10H,6-7,9H2,1-2H3
• InChIKey: OZOBWSYJUGYTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
• 别名: 5-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.144582
• LogD (pH = 7.4): 5.150909
• Log P: 5.15099
• 摩尔折射率: 105.1873 cm^3
• 极化性: 39.609818 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.07
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2