N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 856927
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1cnc2n(c1C)ncc2)C
• InChI: InChI=1S/C15H17N5OS/c1-4-12-13(22-10(3)19-12)8-17-15(21)11-7-16-14-5-6-18-20(14)9(11)2/h5-7H,4,8H2,1-3H3,(H,17,21)
• InChIKey: MHWQHXRBQPMNEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.533723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3961219
• LogD (pH = 7.4): 1.3975084
• Log P: 1.3975264
• 摩尔折射率: 96.1626 cm^3
• 极化性: 31.607153 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.03
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4