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

• ChemBase编号: 712285
• 分子式: C14H22N6O3S
• 平均质量: 354.42788
• 单一同位素质量: 354.14740959
• SMILES: c12c(nc(nc1N1CCC(NS(=O)(=O)C)CC1)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N2CCC(CC2)NS(=O)(=O)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H22N6O3S/c1-19-13-11(8-15-19)14(17-12(16-13)9-23-2)20-6-4-10(5-7-20)18-24(3,21)22/h8,10,18H,4-7,9H2,1-3H3
• InChIKey: RKFFYBAOBRSKNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.524998
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.31451267
• LogD (pH = 7.4): -0.31377432
• Log P: -0.31373474
• 摩尔折射率: 102.1525 cm^3
• 极化性: 35.182693 Å^3
• 极化表面积: 102.24 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: 6
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.75
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 4