N-[2-({2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide

• ChemBase编号: 400145
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: S(=O)(=O)(N(CCNc1nc(nc2c1CNC2)C1CCCC1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNc1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C15H25N5O2S/c1-20(23(2,21)22)8-7-17-15-12-9-16-10-13(12)18-14(19-15)11-5-3-4-6-11/h11,16H,3-10H2,1-2H3,(H,17,18,19)
• InChIKey: CYWJBLAIWGPMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[2-({2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide
• 别名: N-{2-[(2-cyclopentyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 19.01518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2226741
• LogD (pH = 7.4): 0.3717355
• Log P: 0.67680895
• 摩尔折射率: 91.6269 cm^3
• 极化性: 35.261627 Å^3
• 极化表面积: 87.22 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: 0.72
• LOG S: -1.28
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5