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

• ChemBase编号: 58626
• 分子式: C14H15N3O3S
• 平均质量: 305.3522
• 单一同位素质量: 305.08341236
• SMILES: c1c(nc2c(c1C(=O)OC)c(=O)nc(n2CC)S)C1CC1
• Canonical SMILES: COC(=O)c1cc(nc2c1c(=O)nc(n2CC)S)C1CC1
• InChI: InChI=1S/C14H15N3O3S/c1-3-17-11-10(12(18)16-14(17)21)8(13(19)20-2)6-9(15-11)7-4-5-7/h6-7H,3-5H2,1-2H3,(H,16,18,21)
• InChIKey: FQTBPVHEWCCLLT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09701475
• PubChem SID: 162063389
• PubChem CID: 46739840

理论计算性质

• Acid pKa: 5.914527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1679761
• LogD (pH = 7.4): 1.3035128
• Log P: 2.2977986
• 摩尔折射率: 81.3808 cm^3
• 极化性: 30.263803 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 4
• 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