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

• ChemBase编号: 208675
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12c(c3c(n1C)ccc(c3)OC)ncn(c2=O)CCc1nc[nH]c1
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1n2C)CCc1c[nH]cn1
• InChI: InChI=1S/C17H17N5O2/c1-21-14-4-3-12(24-2)7-13(14)15-16(21)17(23)22(10-20-15)6-5-11-8-18-9-19-11/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)
• InChIKey: OVDNTHVEGUYUJA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264585
• PubChem CID: 1784974

理论计算性质

• Acid pKa: 13.101631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16824396
• LogD (pH = 7.4): 0.9056943
• Log P: 0.9576735
• 摩尔折射率: 91.8646 cm^3
• 极化性: 34.56469 Å^3
• 极化表面积: 75.51 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: Derivatives & analogs of Natural Compounds