6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-[(3R)-3-methylpiperazine-1-carbonyl]-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 657055
• 分子式: C20H22FN5O3
• 平均质量: 399.4187832
• 单一同位素质量: 399.17066781
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)c1)C(=O)N1C[C@H](NCC1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)N1CCN[C@@H](C1)C
• InChI: InChI=1S/C20H22FN5O3/c1-12-9-25(7-6-22-12)19(27)16-10-26-11-17(24(2)20(28)18(26)23-16)14-5-4-13(29-3)8-15(14)21/h4-5,8,10-12,22H,6-7,9H2,1-3H3/t12-/m1/s1
• InChIKey: AYHAHAMTSFEFHZ-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-[(3R)-3-methylpiperazine-1-carbonyl]-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-[(3R)-3-methylpiperazine-1-carbonyl]imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-{[(3R)-3-methylpiperazin-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: 1
• LogD (pH = 5.5): -1.5618804
• LogD (pH = 7.4): 0.16376668
• Log P: 0.7881537
• 摩尔折射率: 105.7038 cm^3
• 极化性: 39.386948 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.15
• LOG S: -3.55
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 3