2-[(6-aminopyridin-3-yl)formamido]-N-(2-methoxy-5-methylphenyl)acetamide

• ChemBase编号: 504142
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: C(=O)(c1cnc(cc1)N)NCC(=O)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CNC(=O)c1ccc(nc1)N)C
• InChI: InChI=1S/C16H18N4O3/c1-10-3-5-13(23-2)12(7-10)20-15(21)9-19-16(22)11-4-6-14(17)18-8-11/h3-8H,9H2,1-2H3,(H2,17,18)(H,19,22)(H,20,21)
• InChIKey: QPWNGCKZELRVCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-aminopyridin-3-yl)formamido]-N-(2-methoxy-5-methylphenyl)acetamide
• IUPAC传统名: 2-[(6-aminopyridin-3-yl)formamido]-N-(2-methoxy-5-methylphenyl)acetamide
• 别名: 6-amino-N-{2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 12.006288
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.67543274
• LogD (pH = 7.4): 0.8604408
• Log P: 0.86345667
• 摩尔折射率: 88.7564 cm^3
• 极化性: 32.19195 Å^3
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.65
• LOG S: -2.9
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 5