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

• ChemBase编号: 614469
• 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)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)Cc1nccn1C
• InChI: InChI=1S/C18H24N6OS/c1-21(13-15-19-6-9-22(15)2)12-14-16(20-18-24(14)10-11-26-18)17(25)23-7-4-3-5-8-23/h6,9-11H,3-5,7-8,12-13H2,1-2H3
• InChIKey: UZRNYMSGZDZDJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-yl)methyl]{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(1-methylimidazol-2-yl)methyl]{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-{[6-(piperidin-1-ylcarbonyl)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): 0.43506116
• LogD (pH = 7.4): 1.0687784
• Log P: 1.0917032
• 摩尔折射率: 114.3655 cm^3
• 极化性: 38.54068 Å^3
• 极化表面积: 58.67 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: 1.64
• LOG S: -3.32
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 5