N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-(pyridin-2-yl)acetamide

• ChemBase编号: 684710
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: C(=O)(Cc1ncccc1)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(Cc1ccccn1)NCCNc1ccncc1C
• InChI: InChI=1S/C15H18N4O/c1-12-11-16-7-5-14(12)18-8-9-19-15(20)10-13-4-2-3-6-17-13/h2-7,11H,8-10H2,1H3,(H,16,18)(H,19,20)
• InChIKey: NAAMUMRUEDDBHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.228364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24567908
• LogD (pH = 7.4): -0.16640687
• Log P: 0.7661534
• 摩尔折射率: 78.7227 cm^3
• 极化性: 29.59747 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 0.37
• LOG S: -0.19
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6