2-ethoxy-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 598153
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1(c2c(CNC(=O)c3c(nccc3)OCC)cccn2)cncc1
• Canonical SMILES: CCOc1ncccc1C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C17H17N5O2/c1-2-24-17-14(6-4-8-20-17)16(23)21-11-13-5-3-7-19-15(13)22-10-9-18-12-22/h3-10,12H,2,11H2,1H3,(H,21,23)
• InChIKey: ARISXEJDZNVJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2-ethoxy-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 2-ethoxy-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.004049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0368267
• LogD (pH = 7.4): 1.4640347
• Log P: 1.4879067
• 摩尔折射率: 100.1191 cm^3
• 极化性: 33.595436 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.74
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6