2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 696110
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c12nc(oc1ncnc2N[C@@H]1[C@H](Cc2onc(c2)C)COC1)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1Nc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C15H17N5O3/c1-8-3-11(23-20-8)4-10-5-21-6-12(10)19-14-13-15(17-7-16-14)22-9(2)18-13/h3,7,10,12H,4-6H2,1-2H3,(H,16,17,19)/t10-,12+/m1/s1
• InChIKey: YMLLEUXUGNUPOC-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.566785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17274298
• LogD (pH = 7.4): 0.1730454
• Log P: 0.17304927
• 摩尔折射率: 83.0755 cm^3
• 极化性: 30.80959 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.02
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4