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

• ChemBase编号: 433225
• 分子式: C20H28N6OS
• 平均质量: 400.54092
• 单一同位素质量: 400.20453055
• SMILES: c1(c(n2c(n1)scc2)CN(CCn1nc(cc1C)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)CCn1nc(cc1C)C
• InChI: InChI=1S/C20H28N6OS/c1-15-13-16(2)26(22-15)10-9-23(3)14-17-18(21-20-25(17)11-12-28-20)19(27)24-7-5-4-6-8-24/h11-13H,4-10,14H2,1-3H3
• InChIKey: UWYTVGWSCUFSDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: [2-(3,5-dimethylpyrazol-1-yl)ethyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13800478
• LogD (pH = 7.4): 1.5714843
• Log P: 1.74937
• 摩尔折射率: 135.308 cm^3
• 极化性: 42.052795 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: 2.2
• LOG S: -3.88
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6