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

• ChemBase编号: 5226
• 分子式: C15H13N7
• 平均质量: 291.31062
• 单一同位素质量: 291.12324345
• SMILES: N(c1ccccc1c1[nH]c(C)nn1)c1c2cc[nH]c2ncn1
• Canonical SMILES: Cc1nnc([nH]1)c1ccccc1Nc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)
• InChIKey: OKGCSZUKOGMZAL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99444055; 160968655
• PubChem CID: 24798741

理论计算性质

JChem

• Acid pKa: 10.457178
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.71431494
• LogD (pH = 7.4): 1.5761349
• Log P: 1.6192561
• 摩尔折射率: 95.2744 cm^3
• 极化性: 31.777988 Å^3
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.4
• LOG S: -3.82
• 溶解度: 4.42e-02 g/l

详细说明

DrugBank - DB07584

Drug information: experimental