1-[(4-methylphenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-sulfonyl chloride

• ChemBase编号: 277316
• 分子式: C15H12ClN3O4S
• 平均质量: 365.79148
• 单一同位素质量: 365.02370456
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(S(=O)(=O)Cl)c2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1c(=O)[nH]c(=O)c2c1ncc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C15H12ClN3O4S/c1-9-2-4-10(5-3-9)8-19-13-12(14(20)18-15(19)21)6-11(7-17-13)24(16,22)23/h2-7H,8H2,1H3,(H,18,20,21)
• InChIKey: FKAGCAUSKLWAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-sulfonyl chloride
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-6-sulfonyl chloride
• 别名: 1-(4-methylbenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonyl chloride

登记号

• MDL号: MFCD19686419
• PubChem SID: 164333226
• PubChem CID: 54594609

理论计算性质

• Acid pKa: 8.825544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1717935
• LogD (pH = 7.4): 2.1561787
• Log P: 2.1719964
• 摩尔折射率: 88.8966 cm^3
• 极化性: 33.9507 Å^3
• 极化表面积: 96.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.249

产品相关信息

• 纯度: 95%