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

• ChemBase编号: 277314
• 分子式: C11H12ClN3O4S
• 平均质量: 317.74868
• 单一同位素质量: 317.02370456
• SMILES: n1(c(=O)n(c2c(c1=O)cc(S(=O)(=O)Cl)cn2)CCC)C
• Canonical SMILES: CCCn1c2ncc(cc2c(=O)n(c1=O)C)S(=O)(=O)Cl
• InChI: InChI=1S/C11H12ClN3O4S/c1-3-4-15-9-8(10(16)14(2)11(15)17)5-7(6-13-9)20(12,18)19/h5-6H,3-4H2,1-2H3
• InChIKey: GTDFCKZZZXZDAC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19686417
• PubChem SID: 164333224
• PubChem CID: 54594607

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0371082
• LogD (pH = 7.4): 1.0371082
• Log P: 1.0371082
• 摩尔折射率: 73.4121 cm^3
• 极化性: 28.21391 Å^3
• 极化表面积: 87.65 Å^2

分子性质

理化性质

• 疏水性(logP): -0.326

产品相关信息

• 纯度: 95%