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

• ChemBase编号: 512859
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2c(Cl)cccc2)cc(n1)C(=O)NC1CCC1
• Canonical SMILES: CC(=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC1CCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C22H23ClN4O2/c1-14(2)10-11-27-19(16-8-3-4-9-17(16)23)13-26-12-18(25-20(26)22(27)29)21(28)24-15-6-5-7-15/h3-4,8-10,12-13,15H,5-7,11H2,1-2H3,(H,24,28)
• InChIKey: NCMKJGSTTNJOPL-UHFFFAOYSA-N

名称和登记号

名称

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

• 里宾斯基五规则: true
• Acid pKa: 14.048244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5742242
• LogD (pH = 7.4): 3.5742242
• Log P: 3.5742242
• 摩尔折射率: 114.6885 cm^3
• 极化性: 42.769936 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.51
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 5