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

• ChemBase编号: 505501
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12n(cc(n(c2=O)CC=C)c2ccc(cc2)OC)cc(n1)C(=O)NC1CCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC1CCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H22N4O3/c1-3-11-25-18(14-7-9-16(28-2)10-8-14)13-24-12-17(23-19(24)21(25)27)20(26)22-15-5-4-6-15/h3,7-10,12-13,15H,1,4-6,11H2,2H3,(H,22,26)
• InChIKey: FIPRZCFHSQJTDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.048263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.182512
• LogD (pH = 7.4): 2.182512
• Log P: 2.182512
• 摩尔折射率: 106.3914 cm^3
• 极化性: 39.72763 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.99
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6