6-methyl-1-(2-methylphenyl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-2-one

• ChemBase编号: 349547
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(=O)N(C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(CC(=O)N1c1ccccc1C)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C19H19N5O2/c1-13-6-3-4-7-16(13)24-14(2)11-22(12-17(24)25)19(26)15-10-21-23-9-5-8-20-18(15)23/h3-10,14H,11-12H2,1-2H3
• InChIKey: BQVXQZZACIUAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-(2-methylphenyl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 6-methyl-1-(2-methylphenyl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-2-one
• 别名: 6-methyl-1-(2-methylphenyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.267914
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4857843
• LogD (pH = 7.4): 1.4857876
• Log P: 1.4857877
• 摩尔折射率: 107.6142 cm^3
• 极化性: 36.282566 Å^3
• 极化表面积: 70.81 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.93
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2