1-{5-[(2-methylpyrrolidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane

• ChemBase编号: 409970
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(c(n2c(n1)scc2)CN1C(CCC1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CC1CCCN1Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C19H28N4OS/c1-15-8-7-11-22(15)14-16-17(20-19-23(16)12-13-25-19)18(24)21-9-5-3-2-4-6-10-21/h12-13,15H,2-11,14H2,1H3
• InChIKey: IXNOOSNPEZTTRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2-methylpyrrolidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• IUPAC传统名: 1-{5-[(2-methylpyrrolidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• 别名: 6-(azocan-1-ylcarbonyl)-5-[(2-methylpyrrolidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77330375
• LogD (pH = 7.4): 2.461585
• Log P: 2.9003673
• 摩尔折射率: 113.7362 cm^3
• 极化性: 38.82648 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.83
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3