6-cyclopentyl-1-methyl-N-[3-(methylamino)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 687498
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c12nc(nc(c1cnn2C)NCCCNC)C1CCCC1
• Canonical SMILES: CNCCCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C15H24N6/c1-16-8-5-9-17-14-12-10-18-21(2)15(12)20-13(19-14)11-6-3-4-7-11/h10-11,16H,3-9H2,1-2H3,(H,17,19,20)
• InChIKey: VVQRKAJBWFDMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[3-(methylamino)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[3-(methylamino)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: (6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)[3-(methylamino)propyl]amine

理论计算性质

JChem

• Acid pKa: 19.452541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5990006
• LogD (pH = 7.4): -0.9610821
• Log P: 1.7512778
• 摩尔折射率: 97.2287 cm^3
• 极化性: 32.381855 Å^3
• 极化表面积: 67.66 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: 1.49
• LOG S: -1.57
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6