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

• ChemBase编号: 186749
• 分子式: C18H15N3O2
• 平均质量: 305.3306
• 单一同位素质量: 305.11642674
• SMILES: c12c(ncn(c1=O)CCc1ccc(cc1)O)c1c([nH]2)cccc1
• Canonical SMILES: Oc1ccc(cc1)CCn1cnc2c(c1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C18H15N3O2/c22-13-7-5-12(6-8-13)9-10-21-11-19-16-14-3-1-2-4-15(14)20-17(16)18(21)23/h1-8,11,20,22H,9-10H2
• InChIKey: KHIHJHWZHRSYNT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242659
• PubChem CID: 933142

理论计算性质

• Acid pKa: 9.492836
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.675814
• LogD (pH = 7.4): 2.6732764
• Log P: 2.67675
• 摩尔折射率: 90.1086 cm^3
• 极化性: 34.081886 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: Derivatives & analogs of Natural Compounds