N-methyl-2-[3-oxo-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-2-yl]acetamide

• ChemBase编号: 645998
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12c(cnn1cc(cn2)CN1C(C(=O)NCC1)CC(=O)NC)c1ccccc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-21-18(27)9-17-20(28)22-7-8-25(17)12-14-10-23-19-16(11-24-26(19)13-14)15-5-3-2-4-6-15/h2-6,10-11,13,17H,7-9,12H2,1H3,(H,21,27)(H,22,28)
• InChIKey: BGALZBORUOZHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-2-[3-oxo-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-2-yl]acetamide
• 别名: N-methyl-2-{3-oxo-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperazin-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.84645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1468921
• LogD (pH = 7.4): 0.29844615
• Log P: 0.30847237
• 摩尔折射率: 115.5352 cm^3
• 极化性: 41.279236 Å^3
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.6
• LOG S: -1.9
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 5