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

• ChemBase编号: 317297
• 分子式: C17H17N9
• 平均质量: 347.37718
• 单一同位素质量: 347.16069159
• SMILES: c1(n(Cc2cc(c3nnn[nH]3)ccc2)ccn1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)c1nccn1Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C17H17N9/c1-2-18-17-20-9-14(10-21-17)16-19-6-7-26(16)11-12-4-3-5-13(8-12)15-22-24-25-23-15/h3-10H,2,11H2,1H3,(H,18,20,21)(H,22,23,24,25)
• InChIKey: WIEFIMGBJQUNCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2797284
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.19499372
• LogD (pH = 7.4): 0.08483521
• Log P: 0.2802125
• 摩尔折射率: 122.5386 cm^3
• 极化性: 37.134155 Å^3
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.78
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 6