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

• ChemBase编号: 218305
• 分子式: C24H24N4O3S
• 平均质量: 448.53736
• 单一同位素质量: 448.15691165
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)c1ccc(cc1)OC)C1c2c(c3c([nH]2)cccc3)CC(N1)CC
• Canonical SMILES: CCC1Cc2c3ccccc3[nH]c2C(N1)c1c(O)[nH]c(=S)n(c1=O)c1ccc(cc1)OC
• InChI: InChI=1S/C24H24N4O3S/c1-3-13-12-17-16-6-4-5-7-18(16)26-20(17)21(25-13)19-22(29)27-24(32)28(23(19)30)14-8-10-15(31-2)11-9-14/h4-11,13,21,25-26,29H,3,12H2,1-2H3,(H,27,32)
• InChIKey: PKELPGGWOLFROF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274215
• PubChem CID: 16408278

理论计算性质

• Acid pKa: 6.210474
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.163477
• LogD (pH = 7.4): 2.7818816
• Log P: 2.8200982
• 摩尔折射率: 136.4393 cm^3
• 极化性: 50.366684 Å^3
• 极化表面积: 89.62 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