2-(pyridin-4-yl)-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}quinoline

• ChemBase编号: 380969
• 分子式: C22H18N4O
• 平均质量: 354.40452
• 单一同位素质量: 354.14806122
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)N1Cc2n(ccc2)CC1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C22H18N4O/c27-22(26-13-12-25-11-3-4-17(25)15-26)19-14-21(16-7-9-23-10-8-16)24-20-6-2-1-5-18(19)20/h1-11,14H,12-13,15H2
• InChIKey: PDMTUYJMZAUXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}quinoline
• IUPAC传统名: 2-(pyridin-4-yl)-4-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}quinoline
• 别名: 4-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-2-(4-pyridinyl)quinoline

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.94
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.002272
• LogD (pH = 7.4): 3.0205662
• Log P: 3.0208056
• 摩尔折射率: 103.635 cm^3
• 极化性: 41.99993 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3