6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-ethyl-N-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 653738
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: n1(c(cn2c(nc(c2)C(=O)N(CC)C)c1=O)c1c(Cl)cccc1)CC1CC1
• Canonical SMILES: CCN(C(=O)c1nc2n(c1)cc(n(c2=O)CC1CC1)c1ccccc1Cl)C
• InChI: InChI=1S/C20H21ClN4O2/c1-3-23(2)19(26)16-11-24-12-17(14-6-4-5-7-15(14)21)25(10-13-8-9-13)20(27)18(24)22-16/h4-7,11-13H,3,8-10H2,1-2H3
• InChIKey: FDMVUYWGXUOETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-ethyl-N-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-ethyl-N-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-ethyl-N-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6639063
• LogD (pH = 7.4): 2.6639063
• Log P: 2.6639063
• 摩尔折射率: 105.3454 cm^3
• 极化性: 39.343433 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.71
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5