8-methoxy-3-[2-(piperidin-1-yl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 187036
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(ncn(c2=O)CCN2CCCCC2)c2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCN1CCCCC1
• InChI: InChI=1S/C18H22N4O2/c1-24-13-5-6-15-14(11-13)16-17(20-15)18(23)22(12-19-16)10-9-21-7-3-2-4-8-21/h5-6,11-12,20H,2-4,7-10H2,1H3
• InChIKey: HQOGRRRMIBBLBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-3-[2-(piperidin-1-yl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 8-methoxy-3-[2-(piperidin-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164242946
• PubChem CID: 933267

理论计算性质

• Acid pKa: 11.318872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78338706
• LogD (pH = 7.4): 0.98061526
• Log P: 1.6785203
• 摩尔折射率: 95.3844 cm^3
• 极化性: 36.401134 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: Derivatives & analogs of Natural Compounds