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

• ChemBase编号: 681428
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: n1(c(cn2c(nc(c2)C(=O)N2CCCC2)c1=O)c1c(Cl)cccc1)CC1CC1
• Canonical SMILES: O=C(c1nc2n(c1)cc(n(c2=O)CC1CC1)c1ccccc1Cl)N1CCCC1
• InChI: InChI=1S/C21H21ClN4O2/c22-16-6-2-1-5-15(16)18-13-25-12-17(20(27)24-9-3-4-10-24)23-19(25)21(28)26(18)11-14-7-8-14/h1-2,5-6,12-14H,3-4,7-11H2
• InChIKey: YRXRWTZQGIPPDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-2-(pyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-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): 2.7128956
• LogD (pH = 7.4): 2.7128959
• Log P: 2.7128959
• 摩尔折射率: 108.1378 cm^3
• 极化性: 40.45912 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.72
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4