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

• ChemBase编号: 854722
• 分子式: C13H12N6OS
• 平均质量: 300.33898
• 单一同位素质量: 300.07933003
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H12N6OS/c20-11(10-8-18-3-1-2-14-12(18)17-10)15-6-9-7-19-4-5-21-13(19)16-9/h1-3,7-8H,4-6H2,(H,15,20)
• InChIKey: MUXJQAINCPIDGJ-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}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.258924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.017820746
• LogD (pH = 7.4): 0.059312236
• Log P: 0.059869412
• 摩尔折射率: 80.801 cm^3
• 极化性: 29.49502 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: -0.38
• LOG S: -2.38
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3