2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 450141
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(nc2c1CNC2)C1CCCC1)NC(CCc1occc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CNC2)C1CCCC1)CCc1ccco1
• InChI: InChI=1S/C19H26N4O/c1-13(8-9-15-7-4-10-24-15)21-19-16-11-20-12-17(16)22-18(23-19)14-5-2-3-6-14/h4,7,10,13-14,20H,2-3,5-6,8-9,11-12H2,1H3,(H,21,22,23)
• InChIKey: IUIFUZWPYBWOQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-cyclopentyl-N-[3-(2-furyl)-1-methylpropyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.288542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5760249
• LogD (pH = 7.4): 3.1699398
• Log P: 3.4746401
• 摩尔折射率: 96.6679 cm^3
• 极化性: 36.29696 Å^3
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -3.29
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 6