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

• ChemBase编号: 186632
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12c(ncn(c2=O)CCN2CCCC2)c2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCN1CCCC1
• InChI: InChI=1S/C17H20N4O2/c1-23-12-4-5-14-13(10-12)15-16(19-14)17(22)21(11-18-15)9-8-20-6-2-3-7-20/h4-5,10-11,19H,2-3,6-9H2,1H3
• InChIKey: OJHHOSXQMOTTSK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242542
• PubChem CID: 933106

理论计算性质

• Acid pKa: 11.318982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3384258
• LogD (pH = 7.4): 0.43473804
• Log P: 1.2339517
• 摩尔折射率: 90.7834 cm^3
• 极化性: 34.558575 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