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

• ChemBase编号: 186612
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c12c(ncn(c2=O)CCc2ccc(cc2)O)c2c([nH]1)ccc(c2)C
• Canonical SMILES: Oc1ccc(cc1)CCn1cnc2c(c1=O)[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C19H17N3O2/c1-12-2-7-16-15(10-12)17-18(21-16)19(24)22(11-20-17)9-8-13-3-5-14(23)6-4-13/h2-7,10-11,21,23H,8-9H2,1H3
• InChIKey: QWEXOTMSVJOUQA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242522
• PubChem CID: 933095

理论计算性质

• Acid pKa: 9.497446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.189293
• LogD (pH = 7.4): 3.186731
• Log P: 3.1901715
• 摩尔折射率: 95.1498 cm^3
• 极化性: 35.846275 Å^3
• 极化表面积: 68.69 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: Rare Derivatives of Natural Compounds