6-cyclopentyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 669223
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12nc(nc(c1cnn2C)NCc1n[nH]c(c1)COC)C1CCCC1
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C17H23N7O/c1-24-17-14(9-19-24)16(20-15(21-17)11-5-3-4-6-11)18-8-12-7-13(10-25-2)23-22-12/h7,9,11H,3-6,8,10H2,1-2H3,(H,22,23)(H,18,20,21)
• InChIKey: LMAVERQOLBFIFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.779526
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.964928
• LogD (pH = 7.4): 1.9650577
• Log P: 1.9650772
• 摩尔折射率: 108.8613 cm^3
• 极化性: 36.11666 Å^3
• 极化表面积: 93.54 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: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.69
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 6