2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(6-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 542487
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1nc(ccc1)C
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1cccc(n1)C
• InChI: InChI=1S/C15H23N7O/c1-11(2)21(4)9-14-18-19-20-22(14)10-15(23)16-8-13-7-5-6-12(3)17-13/h5-7,11H,8-10H2,1-4H3,(H,16,23)
• InChIKey: IKLBPGDRHZVDFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(6-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-[(6-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[(6-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.33269
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3863813
• LogD (pH = 7.4): -0.29954356
• Log P: -0.24498259
• 摩尔折射率: 99.9002 cm^3
• 极化性: 33.337997 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.77
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6