6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-1-(4-methylphenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 195018
• 分子式: C19H17N3O4S
• 平均质量: 383.42098
• 单一同位素质量: 383.09397704
• SMILES: c1(c(n(c(=S)[nH]c1=O)c1ccc(cc1)C)O)C1c2c(c(ncc2CO1)C)O
• Canonical SMILES: Cc1ccc(cc1)n1c(=S)[nH]c(=O)c(c1O)C1OCc2c1c(O)c(nc2)C
• InChI: InChI=1S/C19H17N3O4S/c1-9-3-5-12(6-4-9)22-18(25)14(17(24)21-19(22)27)16-13-11(8-26-16)7-20-10(2)15(13)23/h3-7,16,23,25H,8H2,1-2H3,(H,21,24,27)
• InChIKey: BCQKLBNVTRWDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-1-(4-methylphenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-1-(4-methylphenyl)-2-sulfanylidene-3H-pyrimidin-4-one

登记号

• PubChem SID: 164250928
• PubChem CID: 3739652

理论计算性质

• Acid pKa: 7.107119
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1385455
• LogD (pH = 7.4): 1.965059
• Log P: 2.3023214
• 摩尔折射率: 113.0901 cm^3
• 极化性: 39.60388 Å^3
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds