methyl[(3-methylpyridin-2-yl)methyl]{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 753836
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: n1nc([nH]n1)c1c(CN(Cc2ncccc2C)C)cccc1
• Canonical SMILES: CN(Cc1ncccc1C)Cc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C16H18N6/c1-12-6-5-9-17-15(12)11-22(2)10-13-7-3-4-8-14(13)16-18-20-21-19-16/h3-9H,10-11H2,1-2H3,(H,18,19,20,21)
• InChIKey: PQRQVDBZRBLSOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-2-yl)methyl]{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(3-methylpyridin-2-yl)methyl]{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(3-methyl-2-pyridinyl)-N-[2-(1H-tetrazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 4.1823583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28282708
• LogD (pH = 7.4): 0.46432075
• Log P: 0.3039871
• 摩尔折射率: 98.9376 cm^3
• 极化性: 33.17434 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 1.25
• LOG S: -0.11
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5