N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 784589
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C17H18N4O3/c1-17(2)9-13(22)8-14(24-17)16(23)20-10-12-4-3-5-19-15(12)21-7-6-18-11-21/h3-8,11H,9-10H2,1-2H3,(H,20,23)
• InChIKey: SEMPWWNKQGDUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6849165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3485114
• LogD (pH = 7.4): 0.77566
• Log P: 0.7995305
• 摩尔折射率: 99.5105 cm^3
• 极化性: 33.45106 Å^3
• 极化表面积: 86.11 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: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -4.05
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 4