3-methoxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyridine-2-carboxamide

• ChemBase编号: 655536
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(C(=O)NCCNc2ncccc2C)ncccc1OC
• Canonical SMILES: COc1cccnc1C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C15H18N4O2/c1-11-5-3-8-17-14(11)18-9-10-19-15(20)13-12(21-2)6-4-7-16-13/h3-8H,9-10H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: ATPPWMIMMLXIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyridine-2-carboxamide
• IUPAC传统名: 3-methoxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyridine-2-carboxamide
• 别名: 3-methoxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.806292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.030092899
• LogD (pH = 7.4): 1.0523034
• Log P: 1.2227743
• 摩尔折射率: 81.448 cm^3
• 极化性: 30.08597 Å^3
• 极化表面积: 76.14 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: 1.34
• LOG S: -2.43
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6