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

• ChemBase编号: 2296
• 分子式: C21H16Cl2N4OS
• 平均质量: 443.34894
• 单一同位素质量: 442.04218751
• SMILES: CSc1cccc(Nc2ncc3cc(c(=O)n(C)c3n2)c2c(Cl)cccc2Cl)c1
• Canonical SMILES: CSc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
• InChIKey: VAARYSWULJUGST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
• IUPAC传统名: C21H16cl2N4OS
• 别名: 6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one; PD173955

登记号

• PubChem SID: 46504639; 160965748
• PubChem CID: 447077

理论计算性质

JChem

• Acid pKa: 12.989284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.7552185
• LogD (pH = 7.4): 5.75526
• Log P: 5.755262
• 摩尔折射率: 120.6257 cm^3
• 极化性: 45.247288 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.09
• LOG S: -5.86
• 溶解度: 6.16e-04 g/l

详细说明

DrugBank - DB02567

Drug information: experimental