N-methyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 603363
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12n(c(CC(=O)N(Cc3[nH]c(=O)c4c(n3)cccc4)C)cn1)cccc2C
• Canonical SMILES: CN(C(=O)Cc1cnc2n1cccc2C)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H19N5O2/c1-13-6-5-9-25-14(11-21-19(13)25)10-18(26)24(2)12-17-22-16-8-4-3-7-15(16)20(27)23-17/h3-9,11H,10,12H2,1-2H3,(H,22,23,27)
• InChIKey: WKMHWOIVXUUEOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• 别名: N-methyl-2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.649236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15119176
• LogD (pH = 7.4): 0.89248765
• Log P: 0.94589925
• 摩尔折射率: 104.6091 cm^3
• 极化性: 37.879005 Å^3
• 极化表面积: 79.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.93
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4