N-(2-hydroxyethyl)-6-(4-methoxyphenyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 433074
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c12n(cc(n(c2=O)CC=C)c2ccc(cc2)OC)cc(n1)C(=O)NCCO
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCCO)c1ccc(cc1)OC
• InChI: InChI=1S/C19H20N4O4/c1-3-9-23-16(13-4-6-14(27-2)7-5-13)12-22-11-15(18(25)20-8-10-24)21-17(22)19(23)26/h3-7,11-12,24H,1,8-10H2,2H3,(H,20,25)
• InChIKey: KMOCCJQUCLATFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-6-(4-methoxyphenyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-6-(4-methoxyphenyl)-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-N-(2-hydroxyethyl)-6-(4-methoxyphenyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.902218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5822768
• LogD (pH = 7.4): 0.5822767
• Log P: 0.5822768
• 摩尔折射率: 100.8715 cm^3
• 极化性: 37.42273 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.7
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 7