N-[2-(1H-imidazol-4-yl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 455571
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cc(C)c(n(c1=O)C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H18N4O2/c1-9-6-12(14(20)18(3)10(9)2)13(19)16-5-4-11-7-15-8-17-11/h6-8H,4-5H2,1-3H3,(H,15,17)(H,16,19)
• InChIKey: OXRBYVKPITUTRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.098263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1746625
• LogD (pH = 7.4): -0.43759027
• Log P: -0.3855638
• 摩尔折射率: 77.5809 cm^3
• 极化性: 28.622929 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.04
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4