methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 467585
• 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(Cc1cn(nc1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H24N6OS/c1-21(11-14-10-19-22(2)12-14)13-15-16(20-18-24(15)8-9-26-18)17(25)23-6-4-3-5-7-23/h8-10,12H,3-7,11,13H2,1-2H3
• InChIKey: DZSWFZILKJAQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-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-pyrazol-4-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): 0.24432655
• LogD (pH = 7.4): 1.2822808
• Log P: 1.3411907
• 摩尔折射率: 126.0904 cm^3
• 极化性: 38.533325 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: 1.49
• LOG S: -3.19
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 5