6-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-2-thiol

• ChemBase编号: 310538
• 分子式: C8H11N3S
• 平均质量: 181.25804
• 单一同位素质量: 181.06736837
• SMILES: c12c(nc(nc2)S)CCN(C1)C
• Canonical SMILES: CN1CCc2c(C1)cnc(n2)S
• InChI: InChI=1S/C8H11N3S/c1-11-3-2-7-6(5-11)4-9-8(12)10-7/h4H,2-3,5H2,1H3,(H,9,10,12)
• InChIKey: XCOGLBZBMDMFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-2-thiol
• IUPAC传统名: 6-methyl-5H,7H,8H-pyrido[4,3-d]pyrimidine-2-thiol
• 别名: 6-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiol

登记号

• MDL号: MFCD09055410

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.325815
• LogD (pH = 7.4): -0.70006573
• Log P: 0.44769433
• 摩尔折射率: 51.9526 cm^3
• 极化性: 19.691696 Å^3
• 极化表面积: 29.02 Å^2