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

• ChemBase编号: 666722
• 分子式: C16H17F3N4
• 平均质量: 322.3281896
• 单一同位素质量: 322.14053122
• SMILES: N1(c2ncc(C(F)(F)F)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C16H17F3N4/c1-10(2)5-14-20-6-11-8-23(9-13(11)22-14)15-4-3-12(7-21-15)16(17,18)19/h3-4,6-7,10H,5,8-9H2,1-2H3
• InChIKey: DOPHHIWUQDWSII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5-(trifluoromethyl)pyridine
• 别名: 2-isobutyl-6-[5-(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): 3.8887181
• LogD (pH = 7.4): 4.045304
• Log P: 4.0477376
• 摩尔折射率: 82.3271 cm^3
• 极化性: 29.688286 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.18
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3