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

• ChemBase编号: 507507
• 分子式: C22H26FN5O2
• 平均质量: 411.4725432
• 单一同位素质量: 411.20705332
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)cc(n1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nc2n(c1)cc(n(c2=O)CC=C(C)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H26FN5O2/c1-15(2)9-11-28-19(16-5-7-17(23)8-6-16)14-27-13-18(25-20(27)22(28)30)21(29)24-10-12-26(3)4/h5-9,13-14H,10-12H2,1-4H3,(H,24,29)
• InChIKey: KYVMRIIFKIZSHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-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: 13.925327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66635716
• LogD (pH = 7.4): 1.0822257
• Log P: 2.2213929
• 摩尔折射率: 116.307 cm^3
• 极化性: 42.81145 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.46
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 7