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

• ChemBase编号: 186281
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c12c(ncn(c2=O)CCN(C)C)c2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCN(C)C
• InChI: InChI=1S/C15H18N4O2/c1-18(2)6-7-19-9-16-13-11-8-10(21-3)4-5-12(11)17-14(13)15(19)20/h4-5,8-9,17H,6-7H2,1-3H3
• InChIKey: XIUNXJMOUNIEEM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242191
• PubChem CID: 932877

理论计算性质

• Acid pKa: 11.319233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9116468
• LogD (pH = 7.4): -0.14075729
• Log P: 0.8281542
• 摩尔折射率: 83.2424 cm^3
• 极化性: 31.603682 Å^3
• 极化表面积: 60.93 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: Rare Derivatives of Natural Compounds