6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one

• ChemBase编号: 5962
• 分子式: C21H16Cl2N4O2
• 平均质量: 427.28334
• 单一同位素质量: 426.06503113
• SMILES: OCc1cccc(Nc2ncc3cc(c(=O)n(c3n2)C)c2c(Cl)cccc2Cl)c1
• Canonical SMILES: OCc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)
• InChIKey: ZIQFYVPVJZEOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
• IUPAC传统名: 6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one
• 别名: 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE

登记号

• PubChem SID: 160969387; 99444810
• PubChem CID: 447700

理论计算性质

JChem

• Acid pKa: 13.117383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3596516
• LogD (pH = 7.4): 4.3596935
• Log P: 4.359695
• 摩尔折射率: 114.6827 cm^3
• 极化性: 42.838337 Å^3
• 极化表面积: 78.35 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: 3.99
• LOG S: -4.5
• 溶解度: 1.35e-02 g/l

详细说明

DrugBank - DB08339

Drug information: experimental