N6-methyl-N6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-9H-purine-2,6-diamine

• ChemBase编号: 472690
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: Nc1nc(N(Cc2onc(c2)c2ccccc2)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C16H15N7O/c1-23(15-13-14(19-9-18-13)20-16(17)21-15)8-11-7-12(22-24-11)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H3,17,18,19,20,21)
• InChIKey: FGPDXGFOFYEWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-methyl-N6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-9H-purine-2,6-diamine
• IUPAC传统名: N6-methyl-N6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-9H-purine-2,6-diamine
• 别名: N~6~-methyl-N~6~-[(3-phenyl-5-isoxazolyl)methyl]-9H-purine-2,6-diamine

理论计算性质

JChem

• Acid pKa: 9.703937
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2975903
• LogD (pH = 7.4): 2.295969
• Log P: 2.2979126
• 摩尔折射率: 91.6702 cm^3
• 极化性: 34.678246 Å^3
• 极化表面积: 109.75 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: 1.74
• LOG S: -3.02
• 极化表面积: 109.75 Å^2
• 可自由旋转的化学键: 4