2-[4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid

• ChemBase编号: 6124
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(ccc(cc1)Nc1nc(c(cn1)C(=O)N)Nc1cccc(c1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1cccc(c1)C)C(=O)N
• InChI: InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)
• InChIKey: PAIQRYUOBBCBSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid
• IUPAC传统名: [4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid
• 别名: [4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID

登记号

• PubChem SID: 160969549; 99444984
• PubChem CID: 24871491

理论计算性质

JChem

• Acid pKa: 3.269961
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.4483883
• LogD (pH = 7.4): 1.1124346
• Log P: 3.6393912
• 摩尔折射率: 105.3814 cm^3
• 极化性: 38.81516 Å^3
• 极化表面积: 130.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.15
• LOG S: -4.24
• 溶解度: 2.19e-02 g/l

详细说明

DrugBank - DB08513

Drug information: experimental