3-[2-(3,4-dihydroxyphenyl)ethyl]-8-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 202055
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c12c(ncn(c2=O)CCc2cc(c(cc2)O)O)c2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCc1ccc(c(c1)O)O
• InChI: InChI=1S/C19H17N3O4/c1-26-12-3-4-14-13(9-12)17-18(21-14)19(25)22(10-20-17)7-6-11-2-5-15(23)16(24)8-11/h2-5,8-10,21,23-24H,6-7H2,1H3
• InChIKey: YXWFOCQXZIOOHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dihydroxyphenyl)ethyl]-8-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 3-[2-(3,4-dihydroxyphenyl)ethyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164257965
• PubChem CID: 1762964

理论计算性质

• Acid pKa: 9.282847
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2148268
• LogD (pH = 7.4): 2.2098975
• Log P: 2.2155135
• 摩尔折射率: 98.5527 cm^3
• 极化性: 37.20104 Å^3
• 极化表面积: 98.15 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