1-(2,3-dimethylphenyl)-5,7-dimethyl-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase编号: 58638
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: c1c(nc2c(c1C)c(=O)nc(n2c1cccc(c1C)C)S)C
• Canonical SMILES: Cc1cc(C)c2c(n1)n(c(nc2=O)S)c1cccc(c1C)C
• InChI: InChI=1S/C17H17N3OS/c1-9-6-5-7-13(12(9)4)20-15-14(16(21)19-17(20)22)10(2)8-11(3)18-15/h5-8H,1-4H3,(H,19,21,22)
• InChIKey: XLQAFQIWUJOMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-5,7-dimethyl-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC传统名: 1-(2,3-dimethylphenyl)-5,7-dimethyl-2-sulfanylpyrido[2,3-d]pyrimidin-4-one
• 别名: 1-(2,3-Dimethylphenyl)-2-mercapto-5,7-dimethylpyrido[2,3-d]pyrimidin-4(1H)-one

登记号

• MDL号: MFCD08555683
• PubChem SID: 162063401
• PubChem CID: 19614095

理论计算性质

• Acid pKa: 6.0978656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.239335
• LogD (pH = 7.4): 3.4165225
• Log P: 4.255833
• 摩尔折射率: 91.2856 cm^3
• 极化性: 34.020092 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false