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

• ChemBase编号: 461210
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1nonc1C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1nonc1C)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H22N6O2S/c1-12-13(20-25-19-12)10-21(2)11-14-15(18-17-23(14)8-9-26-17)16(24)22-6-4-3-5-7-22/h8-9H,3-7,10-11H2,1-2H3
• InChIKey: FQNLGJBPAPFEHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(4-methyl-1,2,5-oxadiazol-3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46904838
• LogD (pH = 7.4): 0.71087146
• Log P: 0.715018
• 摩尔折射率: 111.6269 cm^3
• 极化性: 36.908047 Å^3
• 极化表面积: 79.77 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: 7
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.58
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 5