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

• ChemBase编号: 394081
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1n(ccn1)CC)C)C(=O)N1CCCCC1
• Canonical SMILES: CCn1ccnc1CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C19H26N6OS/c1-3-23-10-7-20-16(23)14-22(2)13-15-17(21-19-25(15)11-12-27-19)18(26)24-8-5-4-6-9-24/h7,10-12H,3-6,8-9,13-14H2,1-2H3
• InChIKey: BUFMSMRVKFRFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){[6-(piperidine-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-piperidinylcarbonyl)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): 0.8043425
• LogD (pH = 7.4): 1.4266628
• Log P: 1.4485111
• 摩尔折射率: 119.1141 cm^3
• 极化性: 40.37562 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: 0.94
• LOG S: -2.04
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 5