N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(pyridin-2-yl)acetamide

• ChemBase编号: 847480
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: C(=O)(Cc1ncccc1)N(Cc1c(cncc1)C)C
• Canonical SMILES: CN(C(=O)Cc1ccccn1)Cc1ccncc1C
• InChI: InChI=1S/C15H17N3O/c1-12-10-16-8-6-13(12)11-18(2)15(19)9-14-5-3-4-7-17-14/h3-8,10H,9,11H2,1-2H3
• InChIKey: YPIVJYPTEORRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(pyridin-2-yl)acetamide
• 别名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-pyridin-2-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1369685
• LogD (pH = 7.4): 1.4340925
• Log P: 1.4398036
• 摩尔折射率: 73.9492 cm^3
• 极化性: 28.458057 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.25
• LOG S: -1.29
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4