3-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-1H-1,2,4-triazol-5-amine

• ChemBase编号: 455258
• 分子式: C10H12N8O
• 平均质量: 260.25528
• 单一同位素质量: 260.11340704
• SMILES: c12c(c(nc(n1)C)NCc1nc([nH]n1)N)c(no2)C
• Canonical SMILES: Nc1[nH]nc(n1)CNc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C10H12N8O/c1-4-7-8(12-3-6-15-10(11)17-16-6)13-5(2)14-9(7)19-18-4/h3H2,1-2H3,(H,12,13,14)(H3,11,15,16,17)
• InChIKey: UQCUJKKMBYRBSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 5-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-2H-1,2,4-triazol-3-amine
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 8.367909
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.6071371
• LogD (pH = 7.4): 0.5801868
• Log P: 0.62348825
• 摩尔折射率: 71.3263 cm^3
• 极化性: 24.654995 Å^3
• 极化表面积: 131.43 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: 3
• Log P: -1.04
• LOG S: -2.7
• 极化表面积: 131.43 Å^2
• 可自由旋转的化学键: 3