N-ethyl-6-[4-(hydroxymethyl)phenyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 707726
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(c2ccc(cc2)CO)cc1)CC
• Canonical SMILES: OCc1ccc(cc1)c1ccc(cn1)C(=O)N(Cc1nccn1C)CC
• InChI: InChI=1S/C20H22N4O2/c1-3-24(13-19-21-10-11-23(19)2)20(26)17-8-9-18(22-12-17)16-6-4-15(14-25)5-7-16/h4-12,25H,3,13-14H2,1-2H3
• InChIKey: SPEZOTNGGUHZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[4-(hydroxymethyl)phenyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[4-(hydroxymethyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-6-[4-(hydroxymethyl)phenyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.943851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0290474
• LogD (pH = 7.4): 1.561268
• Log P: 1.5789453
• 摩尔折射率: 100.8927 cm^3
• 极化性: 39.361576 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: 0.2
• LOG S: -3.24
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6