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

• ChemBase编号: 590329
• 分子式: C10H12N8OS
• 平均质量: 292.32028
• 单一同位素质量: 292.08547804
• SMILES: c1(n(nnn1)C)SCCNc1c2c(onc2C)ncn1
• Canonical SMILES: Cn1nnnc1SCCNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C10H12N8OS/c1-6-7-8(12-5-13-9(7)19-15-6)11-3-4-20-10-14-16-17-18(10)2/h5H,3-4H2,1-2H3,(H,11,12,13)
• InChIKey: VGWSGIGGCIKCGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.160866
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.22834821
• LogD (pH = 7.4): 0.23313373
• Log P: 0.2331951
• 摩尔折射率: 89.5444 cm^3
• 极化性: 27.588478 Å^3
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.86
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5