1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 840070
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: c12c(nc(nc1N1CCC(N3CCCCC3)(C(=O)N)CC1)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N2CCC(CC2)(C(=O)N)N2CCCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H29N7O2/c1-24-16-14(12-21-24)17(23-15(22-16)13-28-2)25-10-6-19(7-11-25,18(20)27)26-8-4-3-5-9-26/h12H,3-11,13H2,1-2H3,(H2,20,27)
• InChIKey: MZAVGVTXNCNJQZ-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-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.53647
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1510363
• LogD (pH = 7.4): -0.35901108
• Log P: 0.54075855
• 摩尔折射率: 119.2656 cm^3
• 极化性: 41.020836 Å^3
• 极化表面积: 102.4 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: 1
• Log P: -0.74
• LOG S: -2.7
• 极化表面积: 102.4 Å^2
• 可自由旋转的化学键: 5