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

• ChemBase编号: 199466
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c12c(ncn(c2=O)CCc2c3c([nH]c2)ccc(c3)OC)c2c([nH]1)ccc(c2)C
• Canonical SMILES: COc1ccc2c(c1)c(CCn1cnc3c(c1=O)[nH]c1c3cc(cc1)C)c[nH]2
• InChI: InChI=1S/C22H20N4O2/c1-13-3-5-19-17(9-13)20-21(25-19)22(27)26(12-24-20)8-7-14-11-23-18-6-4-15(28-2)10-16(14)18/h3-6,9-12,23,25H,7-8H2,1-2H3
• InChIKey: YHBZLLHMKXJBAX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255376
• PubChem CID: 1803591

理论计算性质

• Acid pKa: 11.286018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4341004
• LogD (pH = 7.4): 3.4347687
• Log P: 3.4348273
• 摩尔折射率: 110.7186 cm^3
• 极化性: 42.98704 Å^3
• 极化表面积: 73.48 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