1-(1-{1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 386645
• 分子式: C20H33N7O
• 平均质量: 387.52232
• 单一同位素质量: 387.27465871
• SMILES: c12c(nc(nc1N1CCC(C(N3CCN(CC3)C)C)CC1)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N2CCC(CC2)C(N2CCN(CC2)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H33N7O/c1-15(26-11-9-24(2)10-12-26)16-5-7-27(8-6-16)20-17-13-21-25(3)19(17)22-18(23-20)14-28-4/h13,15-16H,5-12,14H2,1-4H3
• InChIKey: QZTSLWLIEBEPSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 6-(methoxymethyl)-1-methyl-4-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.8348637
• LogD (pH = 7.4): -0.4301438
• Log P: 1.6461408
• 摩尔折射率: 124.4639 cm^3
• 极化性: 43.157906 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.51
• LOG S: -1.89
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5