N6-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-9H-purine-2,6-diamine

• ChemBase编号: 596169
• 分子式: C11H14N8
• 平均质量: 258.28246
• 单一同位素质量: 258.13414249
• SMILES: n1c2c(c(nc1N)NCc1c(n(nc1)C)C)nc[nH]2
• Canonical SMILES: Nc1nc(NCc2cnn(c2C)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C11H14N8/c1-6-7(4-16-19(6)2)3-13-9-8-10(15-5-14-8)18-11(12)17-9/h4-5H,3H2,1-2H3,(H4,12,13,14,15,17,18)
• InChIKey: VQABGKBOYIQTHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.732765
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.02816004
• LogD (pH = 7.4): -0.029382115
• Log P: -0.027554082
• 摩尔折射率: 85.4048 cm^3
• 极化性: 26.26563 Å^3
• 极化表面积: 110.33 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: 3
• Log P: 0.53
• LOG S: -1.54
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 3