methyl 1-ethyl-7-methyl-4-oxo-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidine-5-carboxylate

• ChemBase编号: 58629
• 分子式: C12H13N3O3S
• 平均质量: 279.31492
• 单一同位素质量: 279.06776229
• SMILES: c1c(nc2c(c1C(=O)OC)c(=O)nc(n2CC)S)C
• Canonical SMILES: COC(=O)c1cc(C)nc2c1c(=O)nc(n2CC)S
• InChI: InChI=1S/C12H13N3O3S/c1-4-15-9-8(10(16)14-12(15)19)7(11(17)18-3)5-6(2)13-9/h5H,4H2,1-3H3,(H,14,16,19)
• InChIKey: KVMUIGQADKLLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethyl-7-methyl-4-oxo-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidine-5-carboxylate
• IUPAC传统名: methyl 1-ethyl-7-methyl-4-oxo-2-sulfanylpyrido[2,3-d]pyrimidine-5-carboxylate
• 别名: Methyl 1-ethyl-2-mercapto-7-methyl-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidine-5-carboxylate

登记号

• MDL号: MFCD15146548
• PubChem SID: 162063392
• PubChem CID: 46318405

理论计算性质

• Acid pKa: 5.881333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3792282
• LogD (pH = 7.4): 0.51456547
• Log P: 1.5180023
• 摩尔折射率: 73.9816 cm^3
• 极化性: 27.319386 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 3
• 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