{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 395317
• 分子式: C21H30N6OS
• 平均质量: 414.5675
• 单一同位素质量: 414.22018061
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1n(ccn1)CC)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CCn1ccnc1CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)C
• InChI: InChI=1S/C21H30N6OS/c1-3-25-12-9-22-18(25)16-24(2)15-17-19(23-21-27(17)13-14-29-21)20(28)26-10-7-5-4-6-8-11-26/h9,12-14H,3-8,10-11,15-16H2,1-2H3
• InChIKey: VQIGBWXFJWDVPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 1-[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6934799
• LogD (pH = 7.4): 2.3158002
• Log P: 2.3376484
• 摩尔折射率: 128.3161 cm^3
• 极化性: 44.04851 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: 2.06
• LOG S: -2.52
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 5