N-[2-(1H-imidazol-4-yl)ethyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 324153
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H18N4O2/c1-11-3-2-4-14(20)18(11)8-6-13(19)16-7-5-12-9-15-10-17-12/h2-4,9-10H,5-8H2,1H3,(H,15,17)(H,16,19)
• InChIKey: OJGOJUJNVGEBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.100507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2902721
• LogD (pH = 7.4): -0.553199
• Log P: -0.5011721
• 摩尔折射率: 78.0086 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.77
• LOG S: -1.85
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6