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

• ChemBase编号: 645045
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)c1)C(=O)N1C(CCC1)C
• Canonical SMILES: CC(=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCCC1C)c1ccc(cc1)F)C
• InChI: InChI=1S/C23H25FN4O2/c1-15(2)10-12-28-20(17-6-8-18(24)9-7-17)14-26-13-19(25-21(26)23(28)30)22(29)27-11-4-5-16(27)3/h6-10,13-14,16H,4-5,11-12H2,1-3H3
• InChIKey: SMLFLPPVDBIYSC-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-(2-methylpyrrolidine-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-(2-methylpyrrolidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-2-[(2-methylpyrrolidin-1-yl)carbonyl]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): 3.248797
• LogD (pH = 7.4): 3.248797
• Log P: 3.248797
• 摩尔折射率: 115.1444 cm^3
• 极化性: 42.397545 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: 3.09
• LOG S: -4.82
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4