N6-methyl-N6-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-9H-purine-2,6-diamine

• ChemBase编号: 749998
• 分子式: C12H17N9
• 平均质量: 287.32368
• 单一同位素质量: 287.16069159
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: Nc1nc(N(Cc2nncn2C(C)C)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C12H17N9/c1-7(2)21-6-16-19-8(21)4-20(3)11-9-10(15-5-14-9)17-12(13)18-11/h5-7H,4H2,1-3H3,(H3,13,14,15,17,18)
• InChIKey: LDPPBGVMXGCUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-methyl-N6-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-9H-purine-2,6-diamine
• IUPAC传统名: N6-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N6-methyl-9H-purine-2,6-diamine
• 别名: N~6~-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N~6~-methyl-9H-purine-2,6-diamine

理论计算性质

JChem

• Acid pKa: 9.703467
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.028840419
• LogD (pH = 7.4): -0.030354979
• Log P: -0.028405918
• 摩尔折射率: 82.1486 cm^3
• 极化性: 29.166407 Å^3
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.73
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 4