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

• ChemBase编号: 200052
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c1(c(n(c(=S)n(c1=O)CC)CC)O)C1c2c(c(ncc2CO1)C)O
• Canonical SMILES: CCn1c(O)c(C2OCc3c2c(O)c(nc3)C)c(=O)n(c1=S)CC
• InChI: InChI=1S/C16H19N3O4S/c1-4-18-14(21)11(15(22)19(5-2)16(18)24)13-10-9(7-23-13)6-17-8(3)12(10)20/h6,13,20-21H,4-5,7H2,1-3H3
• InChIKey: YDXRASFKMYAFMW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255962
• PubChem CID: 3761437

理论计算性质

• Acid pKa: 6.7894974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.88243955
• LogD (pH = 7.4): 0.4628053
• Log P: 1.0167031
• 摩尔折射率: 102.6652 cm^3
• 极化性: 35.641212 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds