2-[4-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]acetamide

• ChemBase编号: 673880
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12c(nc(cc1NC1CCN(CC(=O)N)CC1)c1ccccc1)cc(n2)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)Nc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-14-11-19-23-17(15-5-3-2-4-6-15)12-20(26(19)24-14)22-16-7-9-25(10-8-16)13-18(21)27/h2-6,11-12,16,22H,7-10,13H2,1H3,(H2,21,27)
• InChIKey: MLUZLNSDZIHBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]acetamide
• IUPAC传统名: 2-[4-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]acetamide
• 别名: 2-{4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.101675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5324247
• LogD (pH = 7.4): 0.8995279
• Log P: 1.0773344
• 摩尔折射率: 115.9343 cm^3
• 极化性: 41.13553 Å^3
• 极化表面积: 88.55 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: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.57
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 5