N,N-dimethyl-2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethane-1-sulfonamide

• ChemBase编号: 690766
• 分子式: C13H21N5O2S
• 平均质量: 311.40314
• 单一同位素质量: 311.14159594
• SMILES: n12c(nc(cc1NCCS(=O)(=O)N(C)C)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCCS(=O)(=O)N(C)C)n2c(n1)ccn2)C
• InChI: InChI=1S/C13H21N5O2S/c1-10(2)11-9-13(18-12(16-11)5-6-15-18)14-7-8-21(19,20)17(3)4/h5-6,9-10,14H,7-8H2,1-4H3
• InChIKey: OEXWHALISHMNFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethane-1-sulfonamide
• IUPAC传统名: 2-({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylethanesulfonamide
• 别名: 2-[(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48265457
• LogD (pH = 7.4): 0.48270035
• Log P: 0.48270094
• 摩尔折射率: 93.0287 cm^3
• 极化性: 31.692593 Å^3
• 极化表面积: 79.6 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: 1
• Log P: 1.62
• LOG S: -2.85
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5