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

• ChemBase编号: 528904
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c12nc(nc(c1cnn2C)NCc1c2c([nH]cc2)ccc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1cccc2c1cc[nH]2)C1CCCC1
• InChI: InChI=1S/C20H22N6/c1-26-20-16(12-23-26)19(24-18(25-20)13-5-2-3-6-13)22-11-14-7-4-8-17-15(14)9-10-21-17/h4,7-10,12-13,21H,2-3,5-6,11H2,1H3,(H,22,24,25)
• InChIKey: FMBRBICTQSZQEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.321009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.930236
• LogD (pH = 7.4): 3.930349
• Log P: 3.9303505
• 摩尔折射率: 115.338 cm^3
• 极化性: 40.150654 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -6.39
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4