2-(4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(cyclopropylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 590676
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C21H32N6O/c1-25-20-18(12-22-25)21(24-19(23-20)16-4-2-3-5-16)27-10-9-26(13-15-6-7-15)17(14-27)8-11-28/h12,15-17,28H,2-11,13-14H2,1H3
• InChIKey: VRRKWDYVNMVOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(cyclopropylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(cyclopropylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-(cyclopropylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• 摩尔折射率: 122.6937 cm^3
• 极化性: 42.594826 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.92174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08123629
• LogD (pH = 7.4): 1.7060285
• Log P: 2.7537243

Provided by Chembridge

• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.96