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

• ChemBase编号: 470946
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c1(nc(N2Cc3c(nc(nc3)CC(C)C)C2)cc(n1)N)N1CCCC1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cc(N)nc(n1)N1CCCC1)C
• InChI: InChI=1S/C18H25N7/c1-12(2)7-16-20-9-13-10-25(11-14(13)21-16)17-8-15(19)22-18(23-17)24-5-3-4-6-24/h8-9,12H,3-7,10-11H2,1-2H3,(H2,19,22,23)
• InChIKey: RAQUNXYQZMSKBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3175857
• LogD (pH = 7.4): 3.4027886
• Log P: 3.4797523
• 摩尔折射率: 102.1041 cm^3
• 极化性: 36.632797 Å^3
• 极化表面积: 84.06 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.84
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4