6-chloro-8-methyl-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 426621
• 分子式: C18H15ClN4O
• 平均质量: 338.7909
• 单一同位素质量: 338.0934388
• SMILES: c12c(=O)n(cnc1c(cc(c2)Cl)C)Cc1nc2n(c1)ccc(c2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)Cn1cnc2c(c1=O)cc(cc2C)Cl
• InChI: InChI=1S/C18H15ClN4O/c1-11-3-4-22-8-14(21-16(22)5-11)9-23-10-20-17-12(2)6-13(19)7-15(17)18(23)24/h3-8,10H,9H2,1-2H3
• InChIKey: OALSBZVBUQPOLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-8-methyl-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-chloro-8-methyl-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)quinazolin-4-one
• 别名: 6-chloro-8-methyl-3-[(7-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): 1.965762
• LogD (pH = 7.4): 3.0449636
• Log P: 3.1715539
• 摩尔折射率: 96.6521 cm^3
• 极化性: 34.77914 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: 3.1
• LOG S: -4.32
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 2