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

• ChemBase编号: 682344
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)ccnc1N
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1ccnc(n1)N)C
• InChI: InChI=1S/C14H18N6/c1-9(2)5-12-17-6-10-7-20(8-11(10)18-12)13-3-4-16-14(15)19-13/h3-4,6,9H,5,7-8H2,1-2H3,(H2,15,16,19)
• InChIKey: YSGVRSSGVMPROS-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]pyrimidin-2-amine
• IUPAC传统名: 4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-amine
• 别名: 4-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.815357
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0417972
• LogD (pH = 7.4): 2.0667157
• Log P: 2.2758994
• 摩尔折射率: 79.821 cm^3
• 极化性: 28.860126 Å^3
• 极化表面积: 80.82 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.79
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 3