2-cyclopentyl-N-[1-(pyrazin-2-yl)propan-2-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 597193
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(nc(nc2c1CNC2)C1CCCC1)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CNC2)C1CCCC1)Cc1cnccn1
• InChI: InChI=1S/C18H24N6/c1-12(8-14-9-19-6-7-21-14)22-18-15-10-20-11-16(15)23-17(24-18)13-4-2-3-5-13/h6-7,9,12-13,20H,2-5,8,10-11H2,1H3,(H,22,23,24)
• InChIKey: RQBCISMXEGGPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[1-(pyrazin-2-yl)propan-2-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-cyclopentyl-N-[1-(pyrazin-2-yl)propan-2-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-cyclopentyl-N-(1-methyl-2-pyrazin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.923943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.14572401
• LogD (pH = 7.4): 1.448168
• Log P: 1.7528014
• 摩尔折射率: 94.6304 cm^3
• 极化性: 35.797817 Å^3
• 极化表面积: 75.62 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: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.46
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5