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

• ChemBase编号: 765956
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c12nc(nc(c1cnn2C)NCCCn1cncc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCn1cncc1)C1CCCC1
• InChI: InChI=1S/C17H23N7/c1-23-17-14(11-20-23)16(19-7-4-9-24-10-8-18-12-24)21-15(22-17)13-5-2-3-6-13/h8,10-13H,2-7,9H2,1H3,(H,19,21,22)
• InChIKey: NLFVYKKHEIDYOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.431532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.352189
• LogD (pH = 7.4): 1.9268336
• Log P: 2.002891
• 摩尔折射率: 106.4448 cm^3
• 极化性: 35.344738 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 1.71
• LOG S: -4.52
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6