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

• ChemBase编号: 647067
• 分子式: C17H13FN4O
• 平均质量: 308.3097232
• 单一同位素质量: 308.10733928
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)F)Cc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)Cn1cnc2c(c1=O)cc(cc2)F
• InChI: InChI=1S/C17H13FN4O/c1-11-2-5-16-20-13(8-21(16)7-11)9-22-10-19-15-4-3-12(18)6-14(15)17(22)23/h2-8,10H,9H2,1H3
• InChIKey: YZHQPUVJXVWETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-fluoro-3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)quinazolin-4-one
• 别名: 6-fluoro-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8713311
• LogD (pH = 7.4): 1.9880506
• Log P: 2.1967897
• 摩尔折射率: 87.0225 cm^3
• 极化性: 30.819603 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: 2.03
• LOG S: -3.18
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 2