2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3-fluoro-6-methylimidazo[1,2-a]pyridine

• ChemBase编号: 537700
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1nc2n(c1F)cc(cc2)C
• InChI: InChI=1S/C18H19FN4O/c1-3-13-14-5-4-8-21(14)9-10-22(13)18(24)16-17(19)23-11-12(2)6-7-15(23)20-16/h4-8,11,13H,3,9-10H2,1-2H3
• InChIKey: YXDHAYBLPMLQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3-fluoro-6-methylimidazo[1,2-a]pyridine
• IUPAC传统名: 2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3-fluoro-6-methylimidazo[1,2-a]pyridine
• 别名: 2-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-3-fluoro-6-methylimidazo[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): 2.7037413
• LogD (pH = 7.4): 2.7038846
• Log P: 2.7038865
• 摩尔折射率: 90.7677 cm^3
• 极化性: 33.349792 Å^3
• 极化表面积: 42.54 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: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.07
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 2