N-[(trimethyl-1H-imidazol-2-yl)methyl]-9H-purin-6-amine

• ChemBase编号: 516403
• 分子式: C12H15N7
• 平均质量: 257.2944
• 单一同位素质量: 257.13889352
• SMILES: n1c(n(c(c1C)C)C)CNc1c2c([nH]cn2)ncn1
• Canonical SMILES: Cc1c(C)nc(n1C)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C12H15N7/c1-7-8(2)19(3)9(18-7)4-13-11-10-12(15-5-14-10)17-6-16-11/h5-6H,4H2,1-3H3,(H2,13,14,15,16,17)
• InChIKey: RVVJEFDRNBVDHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(trimethyl-1H-imidazol-2-yl)methyl]-9H-purin-6-amine
• IUPAC传统名: N-[(trimethylimidazol-2-yl)methyl]-9H-purin-6-amine
• 别名: N-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]-9H-purin-6-amine

理论计算性质

JChem

• Acid pKa: 9.912073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9951901
• LogD (pH = 7.4): -0.083577394
• Log P: 0.0044684554
• 摩尔折射率: 73.625 cm^3
• 极化性: 26.888397 Å^3
• 极化表面积: 84.31 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: 0.46
• LOG S: -1.47
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3