6-cyclopentyl-N-[2-(dimethylamino)pentyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 784037
• 分子式: C18H30N6
• 平均质量: 330.471
• 单一同位素质量: 330.25319499
• SMILES: c12nc(nc(c1cnn2C)NCC(N(C)C)CCC)C1CCCC1
• Canonical SMILES: CCCC(N(C)C)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H30N6/c1-5-8-14(23(2)3)11-19-17-15-12-20-24(4)18(15)22-16(21-17)13-9-6-7-10-13/h12-14H,5-11H2,1-4H3,(H,19,21,22)
• InChIKey: FZYNGQMEGSXSFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[2-(dimethylamino)pentyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[2-(dimethylamino)pentyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: (6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)[2-(dimethylamino)pentyl]amine

理论计算性质

JChem

• Acid pKa: 18.43186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.023158709
• LogD (pH = 7.4): 1.5708221
• Log P: 3.410121
• 摩尔折射率: 111.2018 cm^3
• 极化性: 37.910076 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.21
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7