4-[({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]hepta-1,6-dien-4-ol

• ChemBase编号: 407979
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c12nc(oc1ncnc2NCC(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(CC=C)(CNc1ncnc2c1nc(o2)C)O
• InChI: InChI=1S/C14H18N4O2/c1-4-6-14(19,7-5-2)8-15-12-11-13(17-9-16-12)20-10(3)18-11/h4-5,9,19H,1-2,6-8H2,3H3,(H,15,16,17)
• InChIKey: COPDDXBEKBRSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]hepta-1,6-dien-4-ol
• IUPAC传统名: 4-[({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]hepta-1,6-dien-4-ol
• 别名: 4-{[(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]methyl}hepta-1,6-dien-4-ol

理论计算性质

JChem

• Acid pKa: 14.210572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2871113
• LogD (pH = 7.4): 1.28737
• Log P: 1.2873733
• 摩尔折射率: 77.9755 cm^3
• 极化性: 29.161688 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.6
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 7