1-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 486895
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12n(c(cc2)C)CCN(C1C)C(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H22N4O2/c1-13-7-9-18-14(2)24(12-11-23(13)18)19(25)10-8-17-20(26)22-16-6-4-3-5-15(16)21-17/h3-7,9,14H,8,10-12H2,1-2H3,(H,22,26)
• InChIKey: HGBUWYZDCULFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-{1,6-dimethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• 别名: 3-[3-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-oxopropyl]quinoxalin-2-ol

理论计算性质

JChem

• LogD (pH = 5.5): 2.5792441
• LogD (pH = 7.4): 2.5791605
• Log P: 2.579259
• 摩尔折射率: 98.5903 cm^3
• 极化性: 39.093197 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.039274
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.59
• LOG S: -3.97
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1