5-methoxy-3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 408947
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: n1(c(=O)c2c(nc1)cccc2OC)Cc1nc2n(c1)cc(cc2)C
• Canonical SMILES: COc1cccc2c1c(=O)n(cn2)Cc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H16N4O2/c1-12-6-7-16-20-13(9-21(16)8-12)10-22-11-19-14-4-3-5-15(24-2)17(14)18(22)23/h3-9,11H,10H2,1-2H3
• InChIKey: RINHDDYNRGBYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 5-methoxy-3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)quinazolin-4-one
• 别名: 5-methoxy-3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5717111
• LogD (pH = 7.4): 1.687687
• Log P: 1.8964165
• 摩尔折射率: 93.2693 cm^3
• 极化性: 33.659218 Å^3
• 极化表面积: 59.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.32
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3