1-({1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-6-yl}sulfanyl)-N,N-dimethylformamide

• ChemBase编号: 267010
• 分子式: C12H14N4O3S
• 平均质量: 294.32956
• 单一同位素质量: 294.07866133
• SMILES: n1(c(=O)n(c2c(c1=O)cc(SC(=O)N(C)C)cn2)C)C
• Canonical SMILES: O=C(N(C)C)Sc1cnc2c(c1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C12H14N4O3S/c1-14(2)12(19)20-7-5-8-9(13-6-7)15(3)11(18)16(4)10(8)17/h5-6H,1-4H3
• InChIKey: NJHCKBMHHOFFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-6-yl}sulfanyl)-N,N-dimethylformamide
• IUPAC传统名: 1-({1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl}sulfanyl)-N,N-dimethylformamide
• 别名: 1-({1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-6-yl}sulfanyl)-N,N-dimethylformamide

登记号

• MDL号: MFCD16040112
• PubChem SID: 164322920
• PubChem CID: 47002900

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40709564
• LogD (pH = 7.4): 0.4070969
• Log P: 0.4070969
• 摩尔折射率: 75.9911 cm^3
• 极化性: 28.16761 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 170 - 172°C
• 疏水性(logP): 0.323

产品相关信息

• 纯度: 95%