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

• ChemBase编号: 706397
• 分子式: C16H19N5OS2
• 平均质量: 361.48496
• 单一同位素质量: 361.10310225
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1nccs1)C)C(=O)N1CCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)Cc1nccs1
• InChI: InChI=1S/C16H19N5OS2/c1-19(11-13-17-4-8-23-13)10-12-14(15(22)20-5-2-3-6-20)18-16-21(12)7-9-24-16/h4,7-9H,2-3,5-6,10-11H2,1H3
• InChIKey: USCQSHBZAFLPIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8631626
• LogD (pH = 7.4): 1.1943388
• Log P: 1.2007211
• 摩尔折射率: 107.1214 cm^3
• 极化性: 35.93715 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 2.3
• LOG S: -3.8
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5