N6-methyl-N6-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-9H-purine-2,6-diamine

• ChemBase编号: 361348
• 分子式: C14H13N9O
• 平均质量: 323.31272
• 单一同位素质量: 323.12430608
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: Nc1nc(N(Cc2onc(n2)c2ccccn2)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C14H13N9O/c1-23(13-10-12(18-7-17-10)20-14(15)21-13)6-9-19-11(22-24-9)8-4-2-3-5-16-8/h2-5,7H,6H2,1H3,(H3,15,17,18,20,21)
• InChIKey: GRAFGWKCNMOMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-methyl-N6-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-9H-purine-2,6-diamine
• IUPAC传统名: N6-methyl-N6-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-9H-purine-2,6-diamine
• 别名: N~6~-methyl-N~6~-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-9H-purine-2,6-diamine

理论计算性质

JChem

• Acid pKa: 9.703038
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.5462445
• LogD (pH = 7.4): 1.544601
• Log P: 1.5465679
• 摩尔折射率: 98.4118 cm^3
• 极化性: 32.292667 Å^3
• 极化表面积: 135.53 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: 7
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.12
• 极化表面积: 135.53 Å^2
• 可自由旋转的化学键: 4