1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 673302
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: N1(C(=O)Cc2n3c(nc2)cccc3)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)Cc1cnc2n1cccc2
• InChI: InChI=1S/C18H20N4O/c1-2-15-16-6-5-8-20(16)10-11-22(15)18(23)12-14-13-19-17-7-3-4-9-21(14)17/h3-9,13,15H,2,10-12H2,1H3
• InChIKey: WEFYCSJUFWAKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-[2-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9962513
• LogD (pH = 7.4): 1.6432244
• Log P: 1.6733153
• 摩尔折射率: 89.8565 cm^3
• 极化性: 33.949818 Å^3
• 极化表面积: 42.54 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: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.16
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 3