3,6-dimethyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 440374
• 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)NC(c1nnn[nH]1)C)c(no2)C
• Canonical SMILES: Cc1nc(NC(c2[nH]nnn2)C)c2c(n1)onc2C
• InChI: InChI=1S/C10H12N8O/c1-4-7-9(11-5(2)8-14-17-18-15-8)12-6(3)13-10(7)19-16-4/h5H,1-3H3,(H,11,12,13)(H,14,15,17,18)
• InChIKey: HLSCYYUEAXDPOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-[1-(1H-tetrazol-5-yl)ethyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 4.0479984
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6375906
• LogD (pH = 7.4): -0.9688426
• Log P: 0.57553345
• 摩尔折射率: 70.8619 cm^3
• 极化性: 24.511318 Å^3
• 极化表面积: 118.3 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: 7
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.1
• 极化表面积: 118.3 Å^2
• 可自由旋转的化学键: 3