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

• ChemBase编号: 209870
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c12c(c3c(n1C)ccc(c3)C)ncn(c2=O)CCc1nc[nH]c1
• Canonical SMILES: Cc1ccc2c(c1)c1ncn(c(=O)c1n2C)CCc1c[nH]cn1
• InChI: InChI=1S/C17H17N5O/c1-11-3-4-14-13(7-11)15-16(21(14)2)17(23)22(10-20-15)6-5-12-8-18-9-19-12/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)
• InChIKey: UJWYVGIUPAOLAV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265780
• PubChem CID: 1788528

理论计算性质

• Acid pKa: 13.101631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8392516
• LogD (pH = 7.4): 1.5767858
• Log P: 1.6287662
• 摩尔折射率: 90.4426 cm^3
• 极化性: 33.809383 Å^3
• 极化表面积: 66.28 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