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

• ChemBase编号: 714821
• 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)C(C)(C)C)C1
• Canonical SMILES: FC(c1ccc(nc1)N1Cc2c(C1)cnc(n2)C(C)(C)C)(F)F
• InChI: InChI=1S/C16H17F3N4/c1-15(2,3)14-21-6-10-8-23(9-12(10)22-14)13-5-4-11(7-20-13)16(17,18)19/h4-7H,8-9H2,1-3H3
• InChIKey: DHVQTCODVZNVGM-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}-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-(trifluoromethyl)pyridine
• 别名: 2-tert-butyl-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): 4.287155
• LogD (pH = 7.4): 4.44371
• Log P: 4.4461436
• 摩尔折射率: 82.253 cm^3
• 极化性: 29.687664 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: 2.9
• LOG S: -4.03
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2