2,7-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 760477
• 分子式: C15H17N5OS2
• 平均质量: 347.45838
• 单一同位素质量: 347.08745219
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1nc(sc1)CSC)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C15H17N5OS2/c1-9-4-13-18-12(5-10(2)20(13)19-9)15(21)16-6-11-7-23-14(17-11)8-22-3/h4-5,7H,6,8H2,1-3H3,(H,16,21)
• InChIKey: PBDGMUHKESKXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 2,7-dimethyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.942459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.645208
• LogD (pH = 7.4): 1.6454449
• Log P: 1.645448
• 摩尔折射率: 103.3376 cm^3
• 极化性: 34.759712 Å^3
• 极化表面积: 72.18 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: 1.9
• LOG S: -3.36
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5