2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 460864
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c12n(c(CC(=O)N3CC(C3)c3ccncc3)cn1)cccc2C
• Canonical SMILES: O=C(N1CC(C1)c1ccncc1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C18H18N4O/c1-13-3-2-8-22-16(10-20-18(13)22)9-17(23)21-11-15(12-21)14-4-6-19-7-5-14/h2-8,10,15H,9,11-12H2,1H3
• InChIKey: RTHTURQSKIMDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[3-(pyridin-4-yl)azetidin-1-yl]ethanone
• 别名: 8-methyl-3-{2-oxo-2-[3-(4-pyridinyl)-1-azetidinyl]ethyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15358306
• LogD (pH = 7.4): 0.7020215
• Log P: 0.75501966
• 摩尔折射率: 89.0292 cm^3
• 极化性: 33.42641 Å^3
• 极化表面积: 50.5 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: 1.07
• LOG S: -1.05
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3