N6-methyl-N6-[(trimethyl-1H-pyrazol-4-yl)methyl]-9H-purine-2,6-diamine

• ChemBase编号: 555487
• 分子式: C13H18N8
• 平均质量: 286.33562
• 单一同位素质量: 286.16544262
• SMILES: c1(c(n(nc1C)C)C)CN(c1c2c(nc(n1)N)[nH]cn2)C
• Canonical SMILES: Nc1nc2[nH]cnc2c(n1)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C13H18N8/c1-7-9(8(2)21(4)19-7)5-20(3)12-10-11(16-6-15-10)17-13(14)18-12/h6H,5H2,1-4H3,(H3,14,15,16,17,18)
• InChIKey: ARJKGAZJDIPJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-methyl-N6-[(trimethyl-1H-pyrazol-4-yl)methyl]-9H-purine-2,6-diamine
• IUPAC传统名: N6-methyl-N6-[(trimethylpyrazol-4-yl)methyl]-9H-purine-2,6-diamine
• 别名: N~6~-methyl-N~6~-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-9H-purine-2,6-diamine

理论计算性质

JChem

• Acid pKa: 9.705084
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7366379
• LogD (pH = 7.4): 0.7370763
• Log P: 0.7390818
• 摩尔折射率: 94.2311 cm^3
• 极化性: 29.85705 Å^3
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.25
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 3