N-{[4-(6-amino-4-methylpyridin-3-yl)phenyl]methyl}acetamide

• ChemBase编号: 856163
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: c1(c(cc(nc1)N)C)c1ccc(CNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCc1ccc(cc1)c1cnc(cc1C)N
• InChI: InChI=1S/C15H17N3O/c1-10-7-15(16)18-9-14(10)13-5-3-12(4-6-13)8-17-11(2)19/h3-7,9H,8H2,1-2H3,(H2,16,18)(H,17,19)
• InChIKey: YQVYWKOXGGNIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(6-amino-4-methylpyridin-3-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-{[4-(6-amino-4-methylpyridin-3-yl)phenyl]methyl}acetamide
• 别名: N-[4-(6-amino-4-methylpyridin-3-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.613592
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.33750907
• LogD (pH = 7.4): 1.4241159
• Log P: 1.6263667
• 摩尔折射率: 77.0096 cm^3
• 极化性: 30.031134 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.46
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3