N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 717613
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n1c(onc1CCN(c1c2c(ncn1)[nH]cc2)C)C1CC1
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C14H16N6O/c1-20(13-10-4-6-15-12(10)16-8-17-13)7-5-11-18-14(21-19-11)9-2-3-9/h4,6,8-9H,2-3,5,7H2,1H3,(H,15,16,17)
• InChIKey: CMHQRXHJUXKVLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.565943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8441594
• LogD (pH = 7.4): 2.1890333
• Log P: 2.3919919
• 摩尔折射率: 79.7822 cm^3
• 极化性: 29.1118 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.34
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5