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

• ChemBase编号: 517670
• 分子式: C13H11N9O
• 平均质量: 309.28614
• 单一同位素质量: 309.10865602
• SMILES: c1(nc([nH]n1)CNc1c2c(onc2C)ncn1)c1nccnc1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1[nH]nc(n1)c1nccnc1
• InChI: InChI=1S/C13H11N9O/c1-7-10-12(17-6-18-13(10)23-22-7)16-5-9-19-11(21-20-9)8-4-14-2-3-15-8/h2-4,6H,5H2,1H3,(H,16,17,18)(H,19,20,21)
• InChIKey: VROKMGIEJZYOCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.247814
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.08194353
• LogD (pH = 7.4): 0.03112796
• Log P: 0.08710783
• 摩尔折射率: 93.0698 cm^3
• 极化性: 30.212055 Å^3
• 极化表面积: 131.19 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: 8
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.1
• 极化表面积: 131.19 Å^2
• 可自由旋转的化学键: 4