6-hydroxy-3-(3-methylphenyl)-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: 199524
• 分子式: C22H20N4O2S
• 平均质量: 404.4848
• 单一同位素质量: 404.1306969
• SMILES: n1(c(=S)[nH]c(c(c1=O)C1c2[nH]c3c(c2CCN1)cccc3)O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C22H20N4O2S/c1-12-5-4-6-13(11-12)26-21(28)17(20(27)25-22(26)29)19-18-15(9-10-23-19)14-7-2-3-8-16(14)24-18/h2-8,11,19,23-24,27H,9-10H2,1H3,(H,25,29)
• InChIKey: KJCATAWQFHHVIF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255434
• PubChem CID: 3761365

理论计算性质

• Acid pKa: 6.3467026
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.1401286
• LogD (pH = 7.4): 2.8397737
• Log P: 2.886718
• 摩尔折射率: 126.0745 cm^3
• 极化性: 45.943665 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

• 简要说明: 100%DMSO
• 分类: Derivatives & analogs of Natural Compounds