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

• ChemBase编号: 766821
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H24N4O2/c1-11-8-13(15(22)19-12(11)2)16(23)20-14(17(3,4)5)9-21-7-6-18-10-21/h6-8,10,14H,9H2,1-5H3,(H,19,22)(H,20,23)
• InChIKey: SERGXHGIOKGPAB-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-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003327
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5238218
• LogD (pH = 7.4): 0.9880986
• Log P: 1.0552704
• 摩尔折射率: 90.6926 cm^3
• 极化性: 34.13521 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 0.88
• LOG S: -2.26
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5