2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide

• ChemBase编号: 4919
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c1(nc(ccn1)Nc1c(cccc1)C(=O)N)Nc1cccc(c1)O
• Canonical SMILES: Oc1cccc(c1)Nc1nccc(n1)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)
• InChIKey: QHPKKGUGRGRSGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide
• IUPAC传统名: 2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide
• 别名: 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE

登记号

• PubChem SID: 99443739; 160968351
• PubChem CID: 16058637

理论计算性质

JChem

• Acid pKa: 9.630267
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.9057066
• LogD (pH = 7.4): 4.045193
• Log P: 4.0499053
• 摩尔折射率: 91.0135 cm^3
• 极化性: 33.44377 Å^3
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.69
• LOG S: -3.65
• 溶解度: 7.26e-02 g/l

详细说明

DrugBank - DB07268

Drug information: experimental