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

• ChemBase编号: 433052
• 分子式: C17H21N5OS2
• 平均质量: 375.51154
• 单一同位素质量: 375.11875232
• SMILES: c1(c(n2c(n1)scc2)CN(C(c1nccs1)C)C)C(=O)N1CCCC1
• Canonical SMILES: CN(C(c1nccs1)C)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H21N5OS2/c1-12(15-18-5-9-24-15)20(2)11-13-14(16(23)21-6-3-4-7-21)19-17-22(13)8-10-25-17/h5,8-10,12H,3-4,6-7,11H2,1-2H3
• InChIKey: OSOSNNUOZPQSFH-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-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: methyl({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-methyl-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.279036
• LogD (pH = 7.4): 1.75818
• Log P: 1.7694855
• 摩尔折射率: 111.6153 cm^3
• 极化性: 37.76827 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: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.05
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5