3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 518800
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)c(=O)[nH]c(cc1C)C
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H21N3O2/c1-4-13-14-6-5-7-19(14)8-9-20(13)17(22)15-11(2)10-12(3)18-16(15)21/h5-7,10,13H,4,8-9H2,1-3H3,(H,18,21)
• InChIKey: XVDXXLCHMUYBDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033761
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4055537
• LogD (pH = 7.4): 1.405466
• Log P: 1.4055554
• 摩尔折射率: 86.9557 cm^3
• 极化性: 32.449852 Å^3
• 极化表面积: 54.34 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: 1
• Log P: 1.82
• LOG S: -2.94
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 2