1-(2-chlorophenyl)-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: 195020
• 分子式: C18H14ClN3O4S
• 平均质量: 403.83946
• 单一同位素质量: 403.03935462
• SMILES: n1(c(c(c(=O)[nH]c1=S)C1c2c(c(ncc2CO1)C)O)O)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1c(=S)[nH]c(=O)c(c1O)C1OCc2c1c(O)c(nc2)C
• InChI: InChI=1S/C18H14ClN3O4S/c1-8-14(23)12-9(6-20-8)7-26-15(12)13-16(24)21-18(27)22(17(13)25)11-5-3-2-4-10(11)19/h2-6,15,23,25H,7H2,1H3,(H,21,24,27)
• InChIKey: DQWWBZGSPQPTDP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250930
• PubChem CID: 3394830

理论计算性质

• Acid pKa: 6.9314013
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2218995
• LogD (pH = 7.4): 1.7833328
• Log P: 2.37301
• 摩尔折射率: 112.8537 cm^3
• 极化性: 39.762455 Å^3
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 1
• 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