6-(2-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: 421439
• 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)c2c(Cl)cccc2)cc(n1)C(=O)NC1CCOCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC1CCOCC1)c1ccccc1Cl
• InChI: InChI=1S/C21H21ClN4O3/c1-2-9-26-18(15-5-3-4-6-16(15)22)13-25-12-17(24-19(25)21(26)28)20(27)23-14-7-10-29-11-8-14/h2-6,12-14H,1,7-11H2,(H,23,27)
• InChIKey: NAXKNPQMGRBPDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-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-(2-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-(2-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: 14.045891
• 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: 41.652416 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: 2.04
• LOG S: -3.95
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5