3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 559640
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C19H20N4O2/c1-3-15-16-7-5-9-21(16)10-11-22(15)18(24)14-12-20-17-8-4-6-13(2)23(17)19(14)25/h4-9,12,15H,3,10-11H2,1-2H3
• InChIKey: APOUHWMLZLECOW-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}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 3-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6833978
• LogD (pH = 7.4): 1.6833985
• Log P: 1.6833985
• 摩尔折射率: 97.5575 cm^3
• 极化性: 35.893394 Å^3
• 极化表面积: 57.91 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: 1.3
• LOG S: -2.76
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 2