6-(2-chlorophenyl)-7-methyl-2-(piperidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 703575
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(Cl)cccc2)c1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C)N1CCCCC1
• InChI: InChI=1S/C19H19ClN4O2/c1-22-16(13-7-3-4-8-14(13)20)12-24-11-15(21-17(24)19(22)26)18(25)23-9-5-2-6-10-23/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3
• InChIKey: IYJCYFKHGRBZKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-7-methyl-2-(piperidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-chlorophenyl)-7-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2-chlorophenyl)-7-methyl-2-(piperidin-1-ylcarbonyl)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): 2.376887
• LogD (pH = 7.4): 2.376887
• Log P: 2.376887
• 摩尔折射率: 100.7968 cm^3
• 极化性: 37.50919 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.25
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 2