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

• ChemBase编号: 422641
• 分子式: C17H14N8
• 平均质量: 330.34666
• 单一同位素质量: 330.13414249
• SMILES: n1n[nH]c(n1)c1cc(CNc2nc(c3ncccc3)ccn2)ccc1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C17H14N8/c1-2-8-18-14(6-1)15-7-9-19-17(21-15)20-11-12-4-3-5-13(10-12)16-22-24-25-23-16/h1-10H,11H2,(H,19,20,21)(H,22,23,24,25)
• InChIKey: WDAUVKKDDVBPES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.298378
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3173858
• LogD (pH = 7.4): 0.80912995
• Log P: 2.1865132
• 摩尔折射率: 107.0722 cm^3
• 极化性: 36.508446 Å^3
• 极化表面积: 105.16 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: 6
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.12
• 极化表面积: 105.16 Å^2
• 可自由旋转的化学键: 5