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

• ChemBase编号: 792491
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: n1n[nH]c(n1)c1cc(CNc2nc(ncc2CC)C)ccc1
• Canonical SMILES: CCc1cnc(nc1NCc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C15H17N7/c1-3-12-9-16-10(2)18-14(12)17-8-11-5-4-6-13(7-11)15-19-21-22-20-15/h4-7,9H,3,8H2,1-2H3,(H,16,17,18)(H,19,20,21,22)
• InChIKey: SFCLDGPIZLELND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2868357
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.94852215
• LogD (pH = 7.4): 1.1797367
• Log P: 0.8873209
• 摩尔折射率: 99.471 cm^3
• 极化性: 31.81163 Å^3
• 极化表面积: 92.27 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: 2
• Log P: 2.33
• LOG S: -3.34
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5