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

• ChemBase编号: 561935
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C18H20N4O/c1-4-22-8-7-19-17(22)11-20-18(23)15-10-14-9-12(2)5-6-16(14)21-13(15)3/h5-10H,4,11H2,1-3H3,(H,20,23)
• InChIKey: JYBJMEIMWKVTNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5565956
• LogD (pH = 7.4): 2.0925887
• Log P: 2.109662
• 摩尔折射率: 90.1268 cm^3
• 极化性: 35.16277 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.49
• LOG S: -3.58
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4