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

• ChemBase编号: 379238
• 分子式: C17H17N9
• 平均质量: 347.37718
• 单一同位素质量: 347.16069159
• SMILES: c1(n(nnn1)c1ccccc1)Cn1c(c2cnc(nc2)NCC)ncc1
• Canonical SMILES: CCNc1ncc(cn1)c1nccn1Cc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H17N9/c1-2-18-17-20-10-13(11-21-17)16-19-8-9-25(16)12-15-22-23-24-26(15)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,18,20,21)
• InChIKey: YBTFEMTWXGEMDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.746109
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1253802
• LogD (pH = 7.4): 1.5137649
• Log P: 1.5231477
• 摩尔折射率: 111.4383 cm^3
• 极化性: 37.129814 Å^3
• 极化表面积: 99.23 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: 1
• Log P: 1.36
• LOG S: -2.89
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6