2-methyl-6-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 729902
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n12c(=O)c(C(=O)N3CCN(Cc4c(C)cccc4)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C20H23N5O2/c1-14-5-3-4-6-16(14)13-23-7-9-24(10-8-23)19(26)17-12-21-18-11-15(2)22-25(18)20(17)27/h3-6,11-12,21H,7-10,13H2,1-2H3
• InChIKey: BEZUOOMHAWDAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[4-(2-methylbenzyl)-1-piperazinyl]carbonyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.882745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2835764
• LogD (pH = 7.4): 1.2792957
• Log P: 1.5496035
• 摩尔折射率: 104.8122 cm^3
• 极化性: 39.05965 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.27
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3