N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 738917
• 分子式: C16H14N6O
• 平均质量: 306.32196
• 单一同位素质量: 306.1229091
• SMILES: c12c(N(Cc3cc(no3)c3ccncc3)C)ncnc1[nH]cc2
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C16H14N6O/c1-22(16-13-4-7-18-15(13)19-10-20-16)9-12-8-14(21-23-12)11-2-5-17-6-3-11/h2-8,10H,9H2,1H3,(H,18,19,20)
• InChIKey: FMUKZWMNDFRTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-methyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.561024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5513399
• LogD (pH = 7.4): 1.8553302
• Log P: 2.0428839
• 摩尔折射率: 87.0429 cm^3
• 极化性: 33.532616 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.0
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4