4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 434591
• 分子式: C19H23F3N6
• 平均质量: 392.4213296
• 单一同位素质量: 392.19362943
• SMILES: n1c(nc(C(F)(F)F)cc1N1Cc2c(nc(nc2)CC(C)C)C1)N1CCCC1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nc(nc(c1)C(F)(F)F)N1CCCC1)C
• InChI: InChI=1S/C19H23F3N6/c1-12(2)7-16-23-9-13-10-28(11-14(13)24-16)17-8-15(19(20,21)22)25-18(26-17)27-5-3-4-6-27/h8-9,12H,3-7,10-11H2,1-2H3
• InChIKey: RXHYYHIUOOJGHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine
• 别名: 2-isobutyl-6-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.887856
• LogD (pH = 7.4): 4.899378
• Log P: 4.899527
• 摩尔折射率: 102.6919 cm^3
• 极化性: 36.602924 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.62
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4