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

• ChemBase编号: 390893
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1n(ccn1)CC)C)C(=O)N1CCCC1
• Canonical SMILES: CCn1ccnc1CN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H24N6OS/c1-3-22-9-6-19-15(22)13-21(2)12-14-16(17(25)23-7-4-5-8-23)20-18-24(14)10-11-26-18/h6,9-11H,3-5,7-8,12-13H2,1-2H3
• InChIKey: UTLZVMQEKBNHCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3597739
• LogD (pH = 7.4): 0.98209417
• Log P: 1.0039424
• 摩尔折射率: 114.5131 cm^3
• 极化性: 38.540462 Å^3
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.03
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 5