N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 224712
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H16N4O2/c1-20-9-14(12-4-2-3-5-13(12)16(20)22)15(21)18-7-6-11-8-17-10-19-11/h2-5,8-10H,6-7H2,1H3,(H,17,19)(H,18,21)
• InChIKey: HBPIGIRQGUEUNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164280622
• PubChem CID: 52905228

理论计算性质

• Acid pKa: 13.09623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.40890974
• LogD (pH = 7.4): 0.32818738
• Log P: 0.38021418
• 摩尔折射率: 82.7952 cm^3
• 极化性: 30.931953 Å^3
• 极化表面积: 78.09 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