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

• ChemBase编号: 436372
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: n1c(noc1C(C)C)CN(c1c2c(ncn1)[nH]cc2)C
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C13H16N6O/c1-8(2)13-17-10(18-20-13)6-19(3)12-9-4-5-14-11(9)15-7-16-12/h4-5,7-8H,6H2,1-3H3,(H,14,15,16)
• InChIKey: UGPIIOBLBLCVSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.560417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1584575
• LogD (pH = 7.4): 2.4861653
• Log P: 2.6716459
• 摩尔折射率: 76.885 cm^3
• 极化性: 28.071445 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: 1.27
• LOG S: -2.27
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4