2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(trifluoromethyl)pyridine

• ChemBase编号: 604900
• 分子式: C14H13F3N4
• 平均质量: 294.2750296
• 单一同位素质量: 294.1092311
• SMILES: N1(c2c(C(F)(F)F)cccn2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C14H13F3N4/c1-2-12-19-6-9-7-21(8-11(9)20-12)13-10(14(15,16)17)4-3-5-18-13/h3-6H,2,7-8H2,1H3
• InChIKey: UNUWEOHHNAFPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(trifluoromethyl)pyridine
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(trifluoromethyl)pyridine
• 别名: 2-ethyl-6-[3-(trifluoromethyl)pyridin-2-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0791373
• LogD (pH = 7.4): 3.315478
• Log P: 3.319568
• 摩尔折射率: 73.1775 cm^3
• 极化性: 26.059011 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.27
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2