3-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-2-(thiophen-3-ylmethyl)propan-1-ol

• ChemBase编号: 792634
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c12c(onc2C)ncnc1NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C14H16N4O2S/c1-9-12-13(16-8-17-14(12)20-18-9)15-5-11(6-19)4-10-2-3-21-7-10/h2-3,7-8,11,19H,4-6H2,1H3,(H,15,16,17)
• InChIKey: PSIQNVJQUGBYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-2-(thiophen-3-ylmethyl)propan-1-ol
• IUPAC传统名: 3-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-2-(thiophen-3-ylmethyl)propan-1-ol
• 别名: 3-[(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)amino]-2-(3-thienylmethyl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.415697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2023442
• LogD (pH = 7.4): 1.2071607
• Log P: 1.2072225
• 摩尔折射率: 82.9193 cm^3
• 极化性: 30.484043 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -3.4
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 6