N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenylpyridine-3-carboxamide

• ChemBase编号: 376658
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)c(c2ccccc2)ccnc1C
• Canonical SMILES: OCCN(C(=O)c1c(C)nccc1c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C20H22N4O2/c1-15-19(17(8-9-21-15)16-6-4-3-5-7-16)20(26)24(12-13-25)14-18-22-10-11-23(18)2/h3-11,25H,12-14H2,1-2H3
• InChIKey: GGFMMZCVJKZFLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenylpyridine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-phenylpyridine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.572782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39109328
• LogD (pH = 7.4): 1.0257341
• Log P: 1.044905
• 摩尔折射率: 100.584 cm^3
• 极化性: 39.290703 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 0.76
• LOG S: -2.4
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6