N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-9H-purin-6-amine

• ChemBase编号: 431512
• 分子式: C10H11N7O
• 平均质量: 245.24064
• 单一同位素质量: 245.10250801
• SMILES: c12c(N(Cc3nonc3C)C)ncnc1[nH]cn2
• Canonical SMILES: CN(c1ncnc2c1nc[nH]2)Cc1nonc1C
• InChI: InChI=1S/C10H11N7O/c1-6-7(16-18-15-6)3-17(2)10-8-9(12-4-11-8)13-5-14-10/h4-5H,3H2,1-2H3,(H,11,12,13,14)
• InChIKey: ZRUCJJIPVYSHQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-9H-purin-6-amine
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-9H-purin-6-amine
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-9H-purin-6-amine

理论计算性质

JChem

• Acid pKa: 9.838771
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1757622
• LogD (pH = 7.4): -0.07258276
• Log P: -0.06788246
• 摩尔折射率: 65.38 cm^3
• 极化性: 23.570162 Å^3
• 极化表面积: 96.62 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: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.63
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 3