4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-8-(trifluoromethyl)quinoline

• ChemBase编号: 724575
• 分子式: C20H19F3N4
• 平均质量: 372.3868696
• 单一同位素质量: 372.15618129
• SMILES: N1(c2c3c(c(C(F)(F)F)ccc3)ncc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(c1ncc2c(n1)CN(C2)c1ccnc2c1cccc2C(F)(F)F)(C)C
• InChI: InChI=1S/C20H19F3N4/c1-19(2,3)18-25-9-12-10-27(11-15(12)26-18)16-7-8-24-17-13(16)5-4-6-14(17)20(21,22)23/h4-9H,10-11H2,1-3H3
• InChIKey: XPKRNHIQCZLVNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-8-(trifluoromethyl)quinoline
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-8-(trifluoromethyl)quinoline
• 别名: 4-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-8-(trifluoromethyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.320493
• LogD (pH = 7.4): 5.1550612
• Log P: 5.2077513
• 摩尔折射率: 98.0177 cm^3
• 极化性: 37.057568 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.44
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2