7,8-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 191271
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c12c(c3c([nH]1)cc(c(c3)OC)OC)ncn(c2=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCn1cnc2c(c1=O)[nH]c1c2cc(c(c1)OC)OC
• InChI: InChI=1S/C21H21N3O4/c1-26-14-6-4-13(5-7-14)8-9-24-12-22-19-15-10-17(27-2)18(28-3)11-16(15)23-20(19)21(24)25/h4-7,10-12,23H,8-9H2,1-3H3
• InChIKey: KMBDJPBXEDRGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 7,8-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164247181
• PubChem CID: 1769600

理论计算性质

• Acid pKa: 11.302083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5068989
• LogD (pH = 7.4): 2.5072486
• Log P: 2.5073016
• 摩尔折射率: 107.5173 cm^3
• 极化性: 41.02355 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds