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

• ChemBase编号: 464775
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)cc(n1)C(=O)NC(C1CC1)C
• Canonical SMILES: CC(=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC(C1CC1)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C23H25FN4O2/c1-14(2)10-11-28-20(17-6-8-18(24)9-7-17)13-27-12-19(26-21(27)23(28)30)22(29)25-15(3)16-4-5-16/h6-10,12-13,15-16H,4-5,11H2,1-3H3,(H,25,29)
• InChIKey: KVZJUQYPAHEHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopropylethyl)-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-(1-cyclopropylethyl)-6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(1-cyclopropylethyl)-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: 14.048247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3999007
• LogD (pH = 7.4): 3.3999004
• Log P: 3.3999007
• 摩尔折射率: 114.6487 cm^3
• 极化性: 42.397675 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.45
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6