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

• ChemBase编号: 745220
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)F)c1)C(=O)N1C[C@H](NCC1)C
• Canonical SMILES: C[C@H]1NCCN(C1)C(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FN5O2/c1-12-9-24(8-7-21-12)18(26)15-10-25-11-16(13-3-5-14(20)6-4-13)23(2)19(27)17(25)22-15/h3-6,10-12,21H,7-9H2,1-2H3/t12-/m1/s1
• InChIKey: JXZYTAFHVGGGMR-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-7-methyl-2-[(3R)-3-methylpiperazine-1-carbonyl]-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(4-fluorophenyl)-7-methyl-2-[(3R)-3-methylpiperazine-1-carbonyl]imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(4-fluorophenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4042091
• LogD (pH = 7.4): 0.32143795
• Log P: 0.9458249
• 摩尔折射率: 99.2406 cm^3
• 极化性: 36.839287 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.3
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 2