N-cyclobutyl-6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 542757
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)cc(n1)C(=O)NC1CCC1
• Canonical SMILES: CC(=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC1CCC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H23FN4O2/c1-14(2)10-11-27-19(15-6-8-16(23)9-7-15)13-26-12-18(25-20(26)22(27)29)21(28)24-17-4-3-5-17/h6-10,12-13,17H,3-5,11H2,1-2H3,(H,24,28)
• InChIKey: QIYNNWLQKMPKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclobutyl-6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-cyclobutyl-6-(4-fluorophenyl)-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: 14.048261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1128814
• LogD (pH = 7.4): 3.1128814
• Log P: 3.1128814
• 摩尔折射率: 110.1001 cm^3
• 极化性: 40.56229 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.07
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 5