2-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}amino)pyridine-4-carboxamide

• ChemBase编号: 551740
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(Oc2c(cccc2C)C)c(CNc2nccc(C(=O)N)c2)cccn1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNc1nccc(c1)C(=O)N)C
• InChI: InChI=1S/C20H20N4O2/c1-13-5-3-6-14(2)18(13)26-20-16(7-4-9-23-20)12-24-17-11-15(19(21)25)8-10-22-17/h3-11H,12H2,1-2H3,(H2,21,25)(H,22,24)
• InChIKey: UPVUCUDKLIVSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}amino)pyridine-4-carboxamide
• IUPAC传统名: 2-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}amino)pyridine-4-carboxamide
• 别名: 2-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}amino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.872166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2116342
• LogD (pH = 7.4): 3.3005679
• Log P: 3.3018374
• 摩尔折射率: 102.5792 cm^3
• 极化性: 37.79703 Å^3
• 极化表面积: 90.13 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: 2
• Log P: 3.04
• LOG S: -4.34
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 6