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

• ChemBase编号: 542888
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(Cl)cccc2)c1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1)cc(n(c2=O)C)c1ccccc1Cl)N1CCCC1
• InChI: InChI=1S/C18H17ClN4O2/c1-21-15(12-6-2-3-7-13(12)19)11-23-10-14(20-16(23)18(21)25)17(24)22-8-4-5-9-22/h2-3,6-7,10-11H,4-5,8-9H2,1H3
• InChIKey: XLJKWLFNYLAZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-chlorophenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2-chlorophenyl)-7-methyl-2-(pyrrolidin-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): 1.9323184
• LogD (pH = 7.4): 1.9323184
• Log P: 1.9323184
• 摩尔折射率: 96.1958 cm^3
• 极化性: 35.67603 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: 1.0
• LOG S: -2.66
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 2