N-methyl-N-[2-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]methanesulfonamide

• ChemBase编号: 388831
• 分子式: C12H20N6O2S
• 平均质量: 312.3912
• 单一同位素质量: 312.13684491
• SMILES: c12c(c(nc(n2)C)NCCN(S(=O)(=O)C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NCCN(S(=O)(=O)C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C12H20N6O2S/c1-8-10-11(13-6-7-17(3)21(5,19)20)14-9(2)15-12(10)18(4)16-8/h6-7H2,1-5H3,(H,13,14,15)
• InChIKey: REBWQAQJGFLEIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[2-({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]methanesulfonamide
• 别名: N-methyl-N-{2-[(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 18.498465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32724515
• LogD (pH = 7.4): -0.32694125
• Log P: -0.32693738
• 摩尔折射率: 93.5205 cm^3
• 极化性: 31.354712 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: 0.38
• LOG S: -1.8
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4