1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 632437
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c12c(nc(nc1N1CCC(C#N)(CC1)c1ccccc1)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N2CCC(CC2)(C#N)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H22N6O/c1-25-18-16(12-22-25)19(24-17(23-18)13-27-2)26-10-8-20(14-21,9-11-26)15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: HGCRUIGIVYCCCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.734395
• LogD (pH = 7.4): 2.735161
• Log P: 2.7351708
• 摩尔折射率: 115.6831 cm^3
• 极化性: 39.217537 Å^3
• 极化表面积: 79.86 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: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.69
• 极化表面积: 79.86 Å^2
• 可自由旋转的化学键: 4