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

• ChemBase编号: 613328
• 分子式: C11H10F3N3OS
• 平均质量: 289.2768096
• 单一同位素质量: 289.04966762
• SMILES: c1(c2sccc2ncn1)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: FC(C1OCCN(C1)c1ncnc2c1scc2)(F)F
• InChI: InChI=1S/C11H10F3N3OS/c12-11(13,14)8-5-17(2-3-18-8)10-9-7(1-4-19-9)15-6-16-10/h1,4,6,8H,2-3,5H2
• InChIKey: NRMVSZPRBQFKKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.803753
• LogD (pH = 7.4): 2.8103895
• Log P: 2.8104749
• 摩尔折射率: 64.6273 cm^3
• 极化性: 24.423517 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: 2.64
• LOG S: -3.56
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2