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

• ChemBase编号: 382601
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)C)Cc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)n(cn2)Cc1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C18H16N4O/c1-12-3-5-16-15(7-12)18(23)22(11-19-16)10-14-9-21-8-13(2)4-6-17(21)20-14/h3-9,11H,10H2,1-2H3
• InChIKey: DNOYKTIZTMMIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-methyl-3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)quinazolin-4-one
• 别名: 6-methyl-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): 1.240228
• LogD (pH = 7.4): 2.358747
• Log P: 2.5675092
• 摩尔折射率: 91.8473 cm^3
• 极化性: 32.895233 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: 2.35
• LOG S: -3.43
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 2