N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 628158
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1nc2n(c1)CCS2)C
• Canonical SMILES: Cc1cc(nc2n1nc(c2)C)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H16N6OS/c1-9-5-13-18-12(6-10(2)21(13)19-9)14(22)16-7-11-8-20-3-4-23-15(20)17-11/h5-6,8H,3-4,7H2,1-2H3,(H,16,22)
• InChIKey: IBALCLAGJPDKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.984632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1942519
• LogD (pH = 7.4): 1.2359191
• Log P: 1.2364786
• 摩尔折射率: 99.5262 cm^3
• 极化性: 32.985672 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.98
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3