2,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylquinoline-3-carboxamide

• ChemBase编号: 644901
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCC)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CCCN(C(=O)c1cc2cc(C)ccc2nc1C)Cc1nccn1C
• InChI: InChI=1S/C20H24N4O/c1-5-9-24(13-19-21-8-10-23(19)4)20(25)17-12-16-11-14(2)6-7-18(16)22-15(17)3/h6-8,10-12H,5,9,13H2,1-4H3
• InChIKey: GKFSSXZVYRXMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylquinoline-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-propylquinoline-3-carboxamide
• 别名: 2,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.291979
• LogD (pH = 7.4): 2.8380039
• Log P: 2.8558605
• 摩尔折射率: 99.5475 cm^3
• 极化性: 38.85246 Å^3
• 极化表面积: 51.02 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: 2.98
• LOG S: -4.2
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5