6-ethyl-2-methyl-4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}quinoline

• ChemBase编号: 554927
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N2CCN(Cc3n(ccn3)C)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C22H27N5O/c1-4-17-5-6-20-18(14-17)19(13-16(2)24-20)22(28)27-11-9-26(10-12-27)15-21-23-7-8-25(21)3/h5-8,13-14H,4,9-12,15H2,1-3H3
• InChIKey: KCXBJCUIWXDHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}quinoline
• 别名: 6-ethyl-2-methyl-4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6572905
• LogD (pH = 7.4): 2.2470324
• Log P: 2.2682183
• 摩尔折射率: 110.926 cm^3
• 极化性: 43.332092 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.69
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4