N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine

• ChemBase编号: 6066
• 分子式: C18H15N5
• 平均质量: 301.3452
• 单一同位素质量: 301.13274551
• SMILES: c1ccccc1c1nc(c2c(n1)cccc2)Nc1cc(C)[nH]n1
• Canonical SMILES: Cc1[nH]nc(c1)Nc1nc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)
• InChIKey: JYCUVOXSZBECAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
• IUPAC传统名: N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
• 别名: N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE

登记号

• PubChem SID: 160969491; 99444925
• PubChem CID: 6419766

理论计算性质

JChem

• Acid pKa: 11.957714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.78828
• LogD (pH = 7.4): 4.8017006
• Log P: 4.801885
• 摩尔折射率: 102.1619 cm^3
• 极化性: 35.676872 Å^3
• 极化表面积: 66.49 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: 3.9
• LOG S: -4.28
• 溶解度: 1.57e-02 g/l

详细说明

DrugBank - DB08454

Drug information: experimental