4,6-dimethyl-3-[1-(pyridin-3-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 733266
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)c2cnccc2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CCn2c(C1c1cccnc1)ccc2
• InChI: InChI=1S/C20H20N4O2/c1-13-11-14(2)22-19(25)17(13)20(26)24-10-9-23-8-4-6-16(23)18(24)15-5-3-7-21-12-15/h3-8,11-12,18H,9-10H2,1-2H3,(H,22,25)
• InChIKey: GFQSUOQAOWMSSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[1-(pyridin-3-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[1-(pyridin-3-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[1-(3-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9701802
• LogD (pH = 7.4): 1.0320705
• Log P: 1.0330257
• 摩尔折射率: 100.1388 cm^3
• 极化性: 37.457 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.29
• LOG S: -1.54
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2