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

• ChemBase编号: 187357
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: c12c(ncn(c2=O)CCc2c[nH]c3c2cccc3)c2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N4O/c1-13-6-7-18-16(10-13)19-20(24-18)21(26)25(12-23-19)9-8-14-11-22-17-5-3-2-4-15(14)17/h2-7,10-12,22,24H,8-9H2,1H3
• InChIKey: KOQQJTQFEIMMSW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243267
• PubChem CID: 933373

理论计算性质

• Acid pKa: 11.286015
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5914888
• LogD (pH = 7.4): 3.5924363
• Log P: 3.5924988
• 摩尔折射率: 104.2554 cm^3
• 极化性: 40.503403 Å^3
• 极化表面积: 64.25 Å^2
• 可自由旋转的化学键: 3
• 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