3-(2-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl)pyridine

• ChemBase编号: 819433
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C(c2n(ccc2)CC1)c1cnccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCn2c(C1c1cccnc1)ccc2
• InChI: InChI=1S/C21H19N5O/c1-15-6-7-19-23-17(14-25(19)13-15)21(27)26-11-10-24-9-3-5-18(24)20(26)16-4-2-8-22-12-16/h2-9,12-14,20H,10-11H2,1H3
• InChIKey: UIOBKKINUOWYSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl)pyridine
• IUPAC传统名: 3-(2-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl)pyridine
• 别名: 6-methyl-2-{[1-(3-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl]carbonyl}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): 2.2281895
• LogD (pH = 7.4): 2.2989123
• Log P: 2.2998908
• 摩尔折射率: 103.7799 cm^3
• 极化性: 38.672745 Å^3
• 极化表面积: 55.43 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: 2.0
• LOG S: -2.21
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 2