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

• ChemBase编号: 552431
• 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)NCc1c(cncc1)C
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1ccncc1C
• InChI: InChI=1S/C15H23N7O/c1-11(2)21(4)9-14-18-19-20-22(14)10-15(23)17-8-13-5-6-16-7-12(13)3/h5-7,11H,8-10H2,1-4H3,(H,17,23)
• InChIKey: XLKWZDJPVMMLDA-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-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-[(3-methylpyridin-4-yl)methyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[(3-methyl-4-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.837902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2751443
• LogD (pH = 7.4): -0.0031194077
• Log P: 0.055596743
• 摩尔折射率: 100.8721 cm^3
• 极化性: 33.3369 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: 0.03
• LOG S: -1.2
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6