6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 400179
• 分子式: C21H24FN5O3
• 平均质量: 413.4453632
• 单一同位素质量: 413.18631787
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)c1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C21H24FN5O3/c1-24-7-4-8-26(10-9-24)20(28)17-12-27-13-18(25(2)21(29)19(27)23-17)15-6-5-14(30-3)11-16(15)22/h5-6,11-13H,4,7-10H2,1-3H3
• InChIKey: YWVAVLMBJDCRIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3637555
• LogD (pH = 7.4): 0.3406846
• Log P: 0.81458634
• 摩尔折射率: 111.4451 cm^3
• 极化性: 41.216667 Å^3
• 极化表面积: 70.91 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: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.67
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 3