9-hydroxy-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 530737
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1cnc2n(c1=O)cccc2O)c1ccccc1C
• InChI: InChI=1S/C21H22N4O3/c1-14-6-3-4-7-17(14)23-10-11-24(15(2)13-23)20(27)16-12-22-19-18(26)8-5-9-25(19)21(16)28/h3-9,12,15,26H,10-11,13H2,1-2H3
• InChIKey: BYTLTJFNKUKKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-3-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.601235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.178641
• LogD (pH = 7.4): 2.1842997
• Log P: 2.1871307
• 摩尔折射率: 108.595 cm^3
• 极化性: 39.88114 Å^3
• 极化表面积: 76.45 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.0
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 2