5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine

• ChemBase编号: 3912
• 分子式: C15H14N4S
• 平均质量: 282.36346
• 单一同位素质量: 282.09391747
• SMILES: c12c(c(nc(n1)N)N)c(ccc2)Sc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Sc1cccc2c1c(N)nc(n2)N
• InChI: InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
• InChIKey: UOJFGEAPSYQDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine
• IUPAC传统名: 5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine
• 别名: 5-[(4-Methylphenyl)thio]-2,4-quinazolinediamine; MWP 01127; 5-(4-Tolylthio)-2,4-diaminoquinazoline; 5-[(4-Methylphenyl)Sulfanyl]-2,4-Quinazolinediamine

登记号

• CAS号: 168910-32-5
• PubChem SID: 46504871; 160967347
• PubChem CID: 446245

理论计算性质

JChem

• Acid pKa: 16.669458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6926003
• LogD (pH = 7.4): 3.6816263
• Log P: 3.742625
• 摩尔折射率: 86.1861 cm^3
• 极化性: 32.749275 Å^3
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.94
• LOG S: -4.45
• 溶解度: 1.00e-02 g/l

详细说明

DrugBank - DB04306

Drug information: experimental

Toronto Research Chemicals - T536850

A quinazoline derivative use for modulating serine/threonine protein kinase function; antitumor and anti-fibrotic agents.

参考文献

• Harris, N., et al.: J. Med. Chem., 33, 434 (1990)
• Chan, J., et al.: J. Med. Chem., 38, 3608 (1990)
• Rafi, I., et al.: Clin. Cancer Res., 1, 1275 (1990)