6-hydroxy-3-(2-phenylethyl)-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: 198909
• 分子式: C23H22N4O2S
• 平均质量: 418.51138
• 单一同位素质量: 418.14634696
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CCc1ccccc1)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Oc1[nH]c(=S)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)CCc1ccccc1
• InChI: InChI=1S/C23H22N4O2S/c28-21-18(20-19-16(10-12-24-20)15-8-4-5-9-17(15)25-19)22(29)27(23(30)26-21)13-11-14-6-2-1-3-7-14/h1-9,20,24-25,28H,10-13H2,(H,26,30)
• InChIKey: GUDYFMZGYBKFRU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254819
• PubChem CID: 3739464

理论计算性质

• Acid pKa: 6.650983
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.0048456
• LogD (pH = 7.4): 2.9968374
• Log P: 2.977116
• 摩尔折射率: 130.6233 cm^3
• 极化性: 47.878426 Å^3
• 极化表面积: 80.39 Å^2
• 可自由旋转的化学键: 4
• 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