2-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}azetidin-3-yl)pyridine

• ChemBase编号: 429474
• 分子式: C15H14N4OS
• 平均质量: 298.36286
• 单一同位素质量: 298.08883209
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C15H14N4OS/c1-10-13(19-6-7-21-15(19)17-10)14(20)18-8-11(9-18)12-4-2-3-5-16-12/h2-7,11H,8-9H2,1H3
• InChIKey: MPBFSUJLGWBGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}azetidin-3-yl)pyridine
• 别名: 6-methyl-5-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]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): 0.714891
• LogD (pH = 7.4): 0.74824923
• Log P: 0.748692
• 摩尔折射率: 91.574 cm^3
• 极化性: 30.100372 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.51
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2