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

• ChemBase编号: 465567
• 分子式: C20H26N6OS
• 平均质量: 398.52504
• 单一同位素质量: 398.18888048
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1nccnc1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(Cc1nccnc1)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H26N6OS/c1-24(14-16-13-21-7-8-22-16)15-17-18(23-20-26(17)11-12-28-20)19(27)25-9-5-3-2-4-6-10-25/h7-8,11-13H,2-6,9-10,14-15H2,1H3
• InChIKey: WQPSBWPCLQKVEH-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}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[6-(azocan-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1851065
• LogD (pH = 7.4): 1.4440558
• Log P: 1.448595
• 摩尔折射率: 121.553 cm^3
• 极化性: 41.84226 Å^3
• 极化表面积: 66.63 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.96
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5