6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-2-(pyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 616736
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)c1)C(=O)N1CCCC1
• Canonical SMILES: CC(=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCCC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H23FN4O2/c1-15(2)9-12-27-19(16-5-7-17(23)8-6-16)14-26-13-18(24-20(26)22(27)29)21(28)25-10-3-4-11-25/h5-9,13-14H,3-4,10-12H2,1-2H3
• InChIKey: QPUIPAOAAWLQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-2-(pyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-2-(pyrrolidin-1-ylcarbonyl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8322217
• LogD (pH = 7.4): 2.8322217
• Log P: 2.8322217
• 摩尔折射率: 110.7256 cm^3
• 极化性: 40.562176 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4