1-(5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)pyrrolidine

• ChemBase编号: 519995
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: c1(c(n2c(n1)scc2)CN1Cc2c(scc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCc3c(C1)ccs3)ccs2)N1CCCC1
• InChI: InChI=1S/C18H20N4OS2/c23-17(21-5-1-2-6-21)16-14(22-8-10-25-18(22)19-16)12-20-7-3-15-13(11-20)4-9-24-15/h4,8-10H,1-3,5-7,11-12H2
• InChIKey: CZNOJTYGQMJJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)pyrrolidine
• IUPAC传统名: 1-(5-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)pyrrolidine
• 别名: 5-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.378264
• LogD (pH = 7.4): 2.369651
• Log P: 2.421532
• 摩尔折射率: 112.8959 cm^3
• 极化性: 37.81473 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3