3-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 749897
• 分子式: C17H14N4O
• 平均质量: 290.31926
• 单一同位素质量: 290.11676109
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)C)Cc1nc2n(c1)cccc2
• Canonical SMILES: Cc1ccc2c(c1)c(=O)n(cn2)Cc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H14N4O/c1-12-5-6-15-14(8-12)17(22)21(11-18-15)10-13-9-20-7-3-2-4-16(20)19-13/h2-9,11H,10H2,1H3
• InChIKey: DXKQGQKNIBAIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-methylquinazolin-4-one
• 别名: 3-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8615565
• LogD (pH = 7.4): 1.9345407
• Log P: 2.0540879
• 摩尔折射率: 86.8061 cm^3
• 极化性: 31.132797 Å^3
• 极化表面积: 49.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.9
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 2