6-cyclopentyl-N-[5-(dimethylamino)pentyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 416228
• 分子式: C18H30N6
• 平均质量: 330.471
• 单一同位素质量: 330.25319499
• SMILES: c12nc(nc(c1cnn2C)NCCCCCN(C)C)C1CCCC1
• Canonical SMILES: CN(CCCCCNc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C18H30N6/c1-23(2)12-8-4-7-11-19-17-15-13-20-24(3)18(15)22-16(21-17)14-9-5-6-10-14/h13-14H,4-12H2,1-3H3,(H,19,21,22)
• InChIKey: QJWZLIUOXJGRHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[5-(dimethylamino)pentyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[5-(dimethylamino)pentyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: (6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)[5-(dimethylamino)pentyl]amine

理论计算性质

JChem

• LogD (pH = 5.5): -0.49864405
• LogD (pH = 7.4): 0.6866766
• Log P: 3.0550165
• 摩尔折射率: 111.769 cm^3
• 极化性: 37.91009 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 19.537247
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 2.7
• LOG S: -2.91
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1