1-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 668555
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C20H22N4O2/c1-15-21-11-13-24(15)12-10-18(16-6-4-3-5-7-16)22-20(26)17-8-9-19(25)23(2)14-17/h3-9,11,13-14,18H,10,12H2,1-2H3,(H,22,26)
• InChIKey: VDMUOLBEFGBSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-6-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.206918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.046343323
• LogD (pH = 7.4): 0.72160494
• Log P: 0.96651685
• 摩尔折射率: 101.1895 cm^3
• 极化性: 38.11826 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.33
• LOG S: -2.9
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6