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

• ChemBase编号: 376249
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: c1(c(n2c(n1)scc2)CN(CCc1cn(nc1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)CCc1cnn(c1)C
• InChI: InChI=1S/C19H26N6OS/c1-22(9-6-15-12-20-23(2)13-15)14-16-17(21-19-25(16)10-11-27-19)18(26)24-7-4-3-5-8-24/h10-13H,3-9,14H2,1-2H3
• InChIKey: ZFHZRMVSXSGEKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[2-(1-methylpyrazol-4-yl)ethyl]{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-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): -0.6371092
• LogD (pH = 7.4): 1.0913172
• Log P: 1.6298519
• 摩尔折射率: 130.8454 cm^3
• 极化性: 40.295628 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: 1.01
• LOG S: -3.11
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6