N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 789245
• 分子式: C12H15N7O
• 平均质量: 273.2938
• 单一同位素质量: 273.13380814
• SMILES: c12nc(oc1ncnc2NCCc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CCNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C12H15N7O/c1-3-19-7-16-18-9(19)4-5-13-11-10-12(15-6-14-11)20-8(2)17-10/h6-7H,3-5H2,1-2H3,(H,13,14,15)
• InChIKey: OEVOYNKIRYSDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.220188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5107073
• LogD (pH = 7.4): -0.509681
• Log P: -0.5096679
• 摩尔折射率: 75.7433 cm^3
• 极化性: 27.083618 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.33
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5