N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 688763
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: C(=O)(c1cc(c(nc1)C)C)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H24N4O/c1-12-8-14(9-19-13(12)2)16(22)20-15(17(3,4)5)10-21-7-6-18-11-21/h6-9,11,15H,10H2,1-5H3,(H,20,22)
• InChIKey: OLFKUURFXICYGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5,6-dimethylpyridine-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.305657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4552801
• LogD (pH = 7.4): 1.9955373
• Log P: 2.0636792
• 摩尔折射率: 87.2619 cm^3
• 极化性: 33.249138 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: 2.38
• LOG S: -3.42
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5