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

• ChemBase编号: 356213
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: c12c(nc(nc1N1CCC(NS(=O)(=O)C)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)NS(=O)(=O)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H24N6O2S/c1-4-5-13-17-14-12(10-16-20(14)2)15(18-13)21-8-6-11(7-9-21)19-24(3,22)23/h10-11,19H,4-9H2,1-3H3
• InChIKey: RDMJWFCWURPXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)methanesulfonamide
• 别名: N-[1-(1-methyl-6-propyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88373893
• LogD (pH = 7.4): 0.9835795
• Log P: 0.9850442
• 摩尔折射率: 104.927 cm^3
• 极化性: 36.21089 Å^3
• 极化表面积: 93.01 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: 1
• Log P: -0.34
• LOG S: -2.79
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4