6-(3-chlorophenyl)-N-(oxan-4-yl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 567105
• 分子式: C21H21ClN4O3
• 平均质量: 412.86944
• 单一同位素质量: 412.13021823
• SMILES: c12n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)cc(n1)C(=O)NC1CCOCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC1CCOCC1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H21ClN4O3/c1-2-8-26-18(14-4-3-5-15(22)11-14)13-25-12-17(24-19(25)21(26)28)20(27)23-16-6-9-29-10-7-16/h2-5,11-13,16H,1,6-10H2,(H,23,27)
• InChIKey: SBINHBPIOQVYFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-(oxan-4-yl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-(oxan-4-yl)-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(3-chlorophenyl)-8-oxo-N-(tetrahydro-2H-pyran-4-yl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.045906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9952809
• LogD (pH = 7.4): 1.9952807
• Log P: 1.9952809
• 摩尔折射率: 111.3963 cm^3
• 极化性: 41.64345 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.15
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5