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

• ChemBase编号: 600887
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(=O)c2c(ncn1CCc1nc[nH]c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(=O)n(cn2)CCc1c[nH]cn1
• InChI: InChI=1S/C15H16N4O/c1-2-11-3-4-14-13(7-11)15(20)19(10-18-14)6-5-12-8-16-9-17-12/h3-4,7-10H,2,5-6H2,1H3,(H,16,17)
• InChIKey: ZJUHIABEBPISSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-[2-(1H-imidazol-4-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-ethyl-3-[2-(1H-imidazol-4-yl)ethyl]quinazolin-4-one
• 别名: 6-ethyl-3-[2-(1H-imidazol-4-yl)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.101631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0370817
• LogD (pH = 7.4): 1.7788608
• Log P: 1.8308957
• 摩尔折射率: 79.1829 cm^3
• 极化性: 28.676996 Å^3
• 极化表面积: 61.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.22
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4