2-(methylsulfanyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 306457
• 分子式: C8H11N3OS
• 平均质量: 197.25744
• 单一同位素质量: 197.06228299
• SMILES: [nH]1c(=O)c2c(nc1SC)CCNC2
• Canonical SMILES: CSc1nc2CCNCc2c(=O)[nH]1
• InChI: InChI=1S/C8H11N3OS/c1-13-8-10-6-2-3-9-4-5(6)7(12)11-8/h9H,2-4H2,1H3,(H,10,11,12)
• InChIKey: ZPJNCVRBWFZBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC传统名: 2-(methylsulfanyl)-3H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
• 别名: 2-(methylthio)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one

登记号

• CAS号: 1172749-36-8
• MDL号: MFCD12827453

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4496493
• LogD (pH = 7.4): -0.7456217
• Log P: -0.39703643
• 摩尔折射率: 53.7998 cm^3
• 极化性: 20.332457 Å^3
• 极化表面积: 53.49 Å^2