5-ethyl-6-methyl-N4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 827123
• 分子式: C15H18N8
• 平均质量: 310.35702
• 单一同位素质量: 310.16544262
• SMILES: n1(c(nnn1)CNc1nc(nc(c1CC)C)N)c1ccccc1
• Canonical SMILES: CCc1c(NCc2nnnn2c2ccccc2)nc(nc1C)N
• InChI: InChI=1S/C15H18N8/c1-3-12-10(2)18-15(16)19-14(12)17-9-13-20-21-22-23(13)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H3,16,17,18,19)
• InChIKey: WGVNFPIXZHGJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-6-methyl-N4-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-6-methyl-N~4~-[(1-phenyl-1H-tetrazol-5-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.335163
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.10669287
• LogD (pH = 7.4): 1.356378
• Log P: 1.8912553
• 摩尔折射率: 92.9842 cm^3
• 极化性: 32.95244 Å^3
• 极化表面积: 107.43 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: 2.99
• LOG S: -2.06
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 5