1-ethyl-3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 365354
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCn2c(C1)cnc2)C
• InChI: InChI=1S/C16H20N4O2/c1-4-20-12(3)7-11(2)14(16(20)22)15(21)18-5-6-19-10-17-8-13(19)9-18/h7-8,10H,4-6,9H2,1-3H3
• InChIKey: OFYKDFYCYAMLGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-3-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4,6-dimethylpyridin-2-one
• 别名: 3-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-1-ethyl-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.62451494
• LogD (pH = 7.4): -0.18321973
• Log P: -0.15141214
• 摩尔折射率: 85.8542 cm^3
• 极化性: 31.571527 Å^3
• 极化表面积: 58.44 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: -0.19
• LOG S: -2.54
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 2