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

• ChemBase编号: 496777
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1(nnnc1C)CC(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: O=C(Cn1nnnc1C)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C18H21N7O/c1-14-21-22-23-25(14)13-17(26)20-11-16-9-6-10-19-18(16)24(2)12-15-7-4-3-5-8-15/h3-10H,11-13H2,1-2H3,(H,20,26)
• InChIKey: NERVHTDFEYUCRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.803532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6156849
• LogD (pH = 7.4): 1.2805859
• Log P: 1.3042684
• 摩尔折射率: 112.5892 cm^3
• 极化性: 37.005535 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.6
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7