N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 760020
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C16H22N4O3/c1-16(2,3)14(9-20-6-5-17-10-20)19-15(22)11-7-12(21)13(23-4)8-18-11/h5-8,10,14H,9H2,1-4H3,(H,18,21)(H,19,22)
• InChIKey: WXPRMWNJLQKDLY-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-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.282919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24159668
• LogD (pH = 7.4): 0.7006413
• Log P: 0.77311265
• 摩尔折射率: 88.1122 cm^3
• 极化性: 33.011803 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.23
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 6