N-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]methanesulfonamide

• ChemBase编号: 658097
• 分子式: C13H21N5O2S
• 平均质量: 311.40314
• 单一同位素质量: 311.14159594
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCNS(=O)(=O)C)CC
• Canonical SMILES: CCc1cc(NCCNS(=O)(=O)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C13H21N5O2S/c1-5-11-8-12(14-6-7-15-21(4,19)20)18-13(16-11)9(2)10(3)17-18/h8,14-15H,5-7H2,1-4H3
• InChIKey: KGFPFPUTYCVCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]methanesulfonamide
• IUPAC传统名: N-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]methanesulfonamide
• 别名: N-{2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.512973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20831904
• LogD (pH = 7.4): 0.20860723
• Log P: 0.20864093
• 摩尔折射率: 93.0664 cm^3
• 极化性: 31.538544 Å^3
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.67
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 5