3-[2-(4-hydroxyphenyl)ethyl]-7-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 198785
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c12c(ncn(c2=O)CCc2ccc(cc2)O)c2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2ncn(c1=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C19H17N3O3/c1-25-14-6-7-15-16(10-14)21-18-17(15)20-11-22(19(18)24)9-8-12-2-4-13(23)5-3-12/h2-7,10-11,21,23H,8-9H2,1H3
• InChIKey: JTEGTABRELRPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxyphenyl)ethyl]-7-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 3-[2-(4-hydroxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164254695
• PubChem CID: 907852

理论计算性质

• Acid pKa: 9.490944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.518537
• LogD (pH = 7.4): 2.5155966
• Log P: 2.5190787
• 摩尔折射率: 96.5718 cm^3
• 极化性: 36.591114 Å^3
• 极化表面积: 77.92 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