6-hydroxy-3-(2-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: 199299
• 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)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C22H20N4O2S/c1-12-6-2-5-9-16(12)26-21(28)17(20(27)25-22(26)29)19-18-14(10-11-23-19)13-7-3-4-8-15(13)24-18/h2-9,19,23-24,27H,10-11H2,1H3,(H,25,29)
• InChIKey: URJSDWPFBDPTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-3-(2-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-(2-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: 164255209
• PubChem CID: 3400654

理论计算性质

• Acid pKa: 6.3492107
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.1403599
• LogD (pH = 7.4): 2.8420184
• Log P: 2.8887324
• 摩尔折射率: 126.0745 cm^3
• 极化性: 45.944347 Å^3
• 极化表面积: 80.39 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