(1H-imidazol-2-ylmethyl)(methyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 611785
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1ncc[nH]1)C)C(=O)N1CCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H20N6OS/c1-20(11-13-17-4-5-18-13)10-12-14(15(23)21-6-2-3-7-21)19-16-22(12)8-9-24-16/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,18)
• InChIKey: DJOWXIKJSCJIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: (1H-imidazol-2-ylmethyl)methyl{[6-(pyrrolidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 12.618453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2898534
• LogD (pH = 7.4): 0.39397275
• Log P: 0.4234584
• 摩尔折射率: 104.8678 cm^3
• 极化性: 34.95166 Å^3
• 极化表面积: 69.53 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: 0.83
• LOG S: -2.41
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5