N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 616318
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCCNc1ncccc1C
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NCCNc1ncccc1C
• InChI: InChI=1S/C14H15N7O/c1-10-3-2-5-15-13(10)16-6-7-17-14(22)11-4-8-21-12(9-11)18-19-20-21/h2-5,8-9H,6-7H2,1H3,(H,15,16)(H,17,22)
• InChIKey: RUVSNSAOBYDKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.446687
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.21089374
• LogD (pH = 7.4): 0.87148356
• Log P: 1.0419544
• 摩尔折射率: 95.6065 cm^3
• 极化性: 29.70173 Å^3
• 极化表面积: 97.1 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.91
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 5