3-(4-fluorophenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 195442
• 分子式: C21H17FN4O2S
• 平均质量: 408.4486832
• 单一同位素质量: 408.10562502
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)c1ccc(cc1)F)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Fc1ccc(cc1)n1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C21H17FN4O2S/c22-11-5-7-12(8-6-11)26-20(28)16(19(27)25-21(26)29)18-17-14(9-10-23-18)13-3-1-2-4-15(13)24-17/h1-8,18,23-24,27H,9-10H2,(H,25,29)
• InChIKey: YIABZRVLXBZQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 3-(4-fluorophenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1H-pyrimidin-4-one

登记号

• PubChem SID: 164251352
• PubChem CID: 3626269

理论计算性质

• Acid pKa: 6.000344
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.7188256
• LogD (pH = 7.4): 2.1342595
• Log P: 2.2144592
• 摩尔折射率: 121.2497 cm^3
• 极化性: 43.802742 Å^3
• 极化表面积: 80.39 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

• 分类: Derivatives & analogs of Natural Compounds