6-(3-chlorophenyl)-N-(3-hydroxypropyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 636578
• 分子式: C21H23ClN4O3
• 平均质量: 414.88532
• 单一同位素质量: 414.1458683
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2cc(Cl)ccc2)cc(n1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccc(c1)Cl)CC=C(C)C
• InChI: InChI=1S/C21H23ClN4O3/c1-14(2)7-9-26-18(15-5-3-6-16(22)11-15)13-25-12-17(24-19(25)21(26)29)20(28)23-8-4-10-27/h3,5-7,11-13,27H,4,8-10H2,1-2H3,(H,23,28)
• InChIKey: QIUVDTDTRZKXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-(3-hydroxypropyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-(3-hydroxypropyl)-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(3-chlorophenyl)-N-(3-hydroxypropyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.937371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0339487
• LogD (pH = 7.4): 2.0339487
• Log P: 2.0339487
• 摩尔折射率: 114.034 cm^3
• 极化性: 42.29101 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.59
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 7