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

• ChemBase编号: 714204
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CC(C(NC(=O)c1cc2cc(C)ccc2nc1C)Cn1cncc1)C
• InChI: InChI=1S/C20H24N4O/c1-13(2)19(11-24-8-7-21-12-24)23-20(25)17-10-16-9-14(3)5-6-18(16)22-15(17)4/h5-10,12-13,19H,11H2,1-4H3,(H,23,25)
• InChIKey: AQWJIUXEYGIAIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.751442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5138812
• LogD (pH = 7.4): 2.9937186
• Log P: 3.0610056
• 摩尔折射率: 98.942 cm^3
• 极化性: 38.93677 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.35
• LOG S: -4.51
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5