3-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 218438
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCc1nc[nH]c1
• Canonical SMILES: Cc1nc2ccccc2c(=O)n1CCc1c[nH]cn1
• InChI: InChI=1S/C14H14N4O/c1-10-17-13-5-3-2-4-12(13)14(19)18(10)7-6-11-8-15-9-16-11/h2-5,8-9H,6-7H2,1H3,(H,15,16)
• InChIKey: YEECLDVKKHPZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(1H-imidazol-4-yl)ethyl]-2-methylquinazolin-4-one

登记号

• PubChem SID: 164274348
• PubChem CID: 16408403

理论计算性质

• Acid pKa: 13.101629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12993382
• LogD (pH = 7.4): 0.8695971
• Log P: 0.9216043
• 摩尔折射率: 74.0312 cm^3
• 极化性: 26.915071 Å^3
• 极化表面积: 61.35 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