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

• ChemBase编号: 477378
• 分子式: C24H28N6OS
• 平均质量: 448.58372
• 单一同位素质量: 448.20453055
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1cn(nc1)c1c(C)cccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C24H28N6OS/c1-18-8-4-5-9-20(18)30-16-19(14-25-30)15-27(2)17-21-22(26-24-29(21)12-13-32-24)23(31)28-10-6-3-7-11-28/h4-5,8-9,12-14,16H,3,6-7,10-11,15,17H2,1-2H3
• InChIKey: ROEYMFZSSXWSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylphenyl)-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-(2-methylphenyl)pyrazol-4-yl]methyl}){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-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): 2.4594011
• LogD (pH = 7.4): 3.459448
• Log P: 3.5125706
• 摩尔折射率: 140.5899 cm^3
• 极化性: 48.77021 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: 3.12
• LOG S: -4.68
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6