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

• ChemBase编号: 376371
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1ncc(cc1)CC)C)C(=O)N1CCCCC1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C21H27N5OS/c1-3-16-7-8-17(22-13-16)14-24(2)15-18-19(23-21-26(18)11-12-28-21)20(27)25-9-5-4-6-10-25/h7-8,11-13H,3-6,9-10,14-15H2,1-2H3
• InChIKey: SYHUJHOJOGHDRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: 1-(5-ethyl-2-pyridinyl)-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): 2.1360729
• LogD (pH = 7.4): 2.7190933
• Log P: 2.73512
• 摩尔折射率: 124.1501 cm^3
• 极化性: 42.644203 Å^3
• 极化表面积: 53.74 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.48
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5