N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 522272
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c2[nH]ccc2ccc1N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H18N4O2/c1-10-6-13(22-20-10)7-12-8-21-9-14(12)18-15-3-2-11-4-5-17-16(11)19-15/h2-6,12,14H,7-9H2,1H3,(H2,17,18,19)/t12-,14+/m1/s1
• InChIKey: KMSHPRGBBFPNGV-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.505125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87041795
• LogD (pH = 7.4): 1.4883628
• Log P: 1.5079648
• 摩尔折射率: 84.235 cm^3
• 极化性: 31.548878 Å^3
• 极化表面积: 75.97 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: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.42
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 4