2-(3-hydroxyazetidine-1-carbonyl)-6-(4-methoxyphenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 328434
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)OC)c1)C(=O)N1CC(C1)O
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)N1CC(C1)O
• InChI: InChI=1S/C18H18N4O4/c1-20-15(11-3-5-13(26-2)6-4-11)10-21-9-14(19-16(21)18(20)25)17(24)22-7-12(23)8-22/h3-6,9-10,12,23H,7-8H2,1-2H3
• InChIKey: IBBRPKGOMALZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyazetidine-1-carbonyl)-6-(4-methoxyphenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 2-(3-hydroxyazetidine-1-carbonyl)-6-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 2-[(3-hydroxyazetidin-1-yl)carbonyl]-6-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 14.754456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03705482
• LogD (pH = 7.4): -0.037054826
• Log P: -0.037054807
• 摩尔折射率: 94.3067 cm^3
• 极化性: 35.122494 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.16
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 3