2-(2-ethylpiperidine-1-carbonyl)-6-(4-fluorophenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 852555
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)F)c1)C(=O)N1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O2/c1-3-16-6-4-5-11-26(16)20(27)17-12-25-13-18(14-7-9-15(22)10-8-14)24(2)21(28)19(25)23-17/h7-10,12-13,16H,3-6,11H2,1-2H3
• InChIKey: JLIWZRQJFLTBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylpiperidine-1-carbonyl)-6-(4-fluorophenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 2-(2-ethylpiperidine-1-carbonyl)-6-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 2-[(2-ethylpiperidin-1-yl)carbonyl]-6-(4-fluorophenyl)-7-methylimidazo[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): 2.854642
• LogD (pH = 7.4): 2.854642
• Log P: 2.854642
• 摩尔折射率: 105.1512 cm^3
• 极化性: 38.97432 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.88
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3