2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine

• ChemBase编号: 4918
• 分子式: C19H15N5
• 平均质量: 313.3559
• 单一同位素质量: 313.13274551
• SMILES: Cc1cccc(n1)c1nc(c2ccccc2n1)Nc1ccncc1
• Canonical SMILES: Cc1cccc(n1)c1nc(Nc2ccncc2)c2c(n1)cccc2
• InChI: InChI=1S/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)
• InChIKey: JONFDFIXMPXTRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine
• IUPAC传统名: 2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine
• 别名: 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine

登记号

• PubChem SID: 160968350; 99443738
• PubChem CID: 10267580

理论计算性质

JChem

• Acid pKa: 15.02504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8437955
• LogD (pH = 7.4): 3.4434628
• Log P: 3.832152
• 摩尔折射率: 102.917 cm^3
• 极化性: 37.09635 Å^3
• 极化表面积: 63.59 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: 3.62
• LOG S: -4.39
• 溶解度: 1.29e-02 g/l

详细说明

DrugBank - DB07267

Drug information: experimental