N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 381925
• 分子式: C15H24N6O3S
• 平均质量: 368.45446
• 单一同位素质量: 368.16305966
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1c2c(nc(n1)CCC)n(nc2)C)C
• Canonical SMILES: CCCc1nc(NCC2OCCN(C2)S(=O)(=O)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H24N6O3S/c1-4-5-13-18-14(12-9-17-20(2)15(12)19-13)16-8-11-10-21(6-7-24-11)25(3,22)23/h9,11H,4-8,10H2,1-3H3,(H,16,18,19)
• InChIKey: XIOMFOKYDGQXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.48

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.679558
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.30948508
• LogD (pH = 7.4): 0.30966055
• Log P: 0.3096628
• 摩尔折射率: 106.9016 cm^3
• 极化性: 36.939224 Å^3
• 极化表面积: 102.24 Å^2