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

• ChemBase编号: 759523
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)CC)C(Cn1cncc1)CC
• Canonical SMILES: CCC(n1cnc2c(c1=O)cc(cc2)CC)Cn1cncc1
• InChI: InChI=1S/C17H20N4O/c1-3-13-5-6-16-15(9-13)17(22)21(12-19-16)14(4-2)10-20-8-7-18-11-20/h5-9,11-12,14H,3-4,10H2,1-2H3
• InChIKey: IEUGJDXIIOARMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2183075
• LogD (pH = 7.4): 2.685326
• Log P: 2.7524323
• 摩尔折射率: 88.3216 cm^3
• 极化性: 32.357613 Å^3
• 极化表面积: 50.49 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.24
• 极化表面积: 52.71 Å^2