4-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 675177
• 分子式: C12H12F3N3OS
• 平均质量: 303.3033896
• 单一同位素质量: 303.06531768
• SMILES: c12c(N3CC(C(F)(F)F)OCC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H12F3N3OS/c1-7-4-8-10(16-6-17-11(8)20-7)18-2-3-19-9(5-18)12(13,14)15/h4,6,9H,2-3,5H2,1H3
• InChIKey: AJWHZXCSEXGPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2-(trifluoromethyl)morpholine
• 别名: 6-methyl-4-[2-(trifluoromethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4284616
• LogD (pH = 7.4): 3.4378266
• Log P: 3.4379473
• 摩尔折射率: 70.0082 cm^3
• 极化性: 25.56388 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 2.19
• LOG S: -3.28
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2