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

• ChemBase编号: 531362
• 分子式: C16H17F3N4
• 平均质量: 322.3281896
• 单一同位素质量: 322.14053122
• SMILES: N1(c2c(C(F)(F)F)cccn2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(c1ncc2c(n1)CN(C2)c1ncccc1C(F)(F)F)(C)C
• InChI: InChI=1S/C16H17F3N4/c1-15(2,3)14-21-7-10-8-23(9-12(10)22-14)13-11(16(17,18)19)5-4-6-20-13/h4-7H,8-9H2,1-3H3
• InChIKey: TZMFFVYQKZXICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(trifluoromethyl)pyridine
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(trifluoromethyl)pyridine
• 别名: 2-tert-butyl-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): 4.2057567
• LogD (pH = 7.4): 4.4420543
• Log P: 4.4461436
• 摩尔折射率: 82.253 cm^3
• 极化性: 29.6884 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: 2.94
• LOG S: -4.06
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2