1-methanesulfonyl-N-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 462586
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: S(=O)(=O)(N1CCC(Nc2c3c(nc(n2)CCC)n(nc3)C)CC1)C
• Canonical SMILES: CCCc1nc(NC2CCN(CC2)S(=O)(=O)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H24N6O2S/c1-4-5-13-18-14(12-10-16-20(2)15(12)19-13)17-11-6-8-21(9-7-11)24(3,22)23/h10-11H,4-9H2,1-3H3,(H,17,18,19)
• InChIKey: KAPPYMYLSWNXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: 1-methanesulfonyl-N-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: 1-methyl-N-[1-(methylsulfonyl)-4-piperidinyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.5012
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.574665
• LogD (pH = 7.4): 0.5748374
• Log P: 0.5748396
• 摩尔折射率: 105.5889 cm^3
• 极化性: 36.211086 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: 1.25
• LOG S: -2.84
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4