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

• ChemBase编号: 711651
• 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)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1C(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-12-6-5-9-24(12)18(25)15-10-23-11-16(13-7-3-4-8-14(13)20)22(2)19(26)17(23)21-15/h3-4,7-8,10-12H,5-6,9H2,1-2H3
• InChIKey: ZALKPKZREPVPNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-7-methyl-2-(2-methylpyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-chlorophenyl)-7-methyl-2-(2-methylpyrrolidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2-chlorophenyl)-7-methyl-2-[(2-methylpyrrolidin-1-yl)carbonyl]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): 2.3488934
• LogD (pH = 7.4): 2.3488934
• Log P: 2.3488934
• 摩尔折射率: 100.6146 cm^3
• 极化性: 37.50917 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: 1.5
• LOG S: -3.19
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 2