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

• ChemBase编号: 849862
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c20-17(26)13-24-10-7-15(8-11-24)22-19-12-16(14-4-2-1-3-5-14)23-18-6-9-21-25(18)19/h1-6,9,12,15,22H,7-8,10-11,13H2,(H2,20,26)
• InChIKey: XBMWBCOJNNJBDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.097754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6598855
• LogD (pH = 7.4): 0.7694383
• Log P: 0.9459643
• 摩尔折射率: 111.3428 cm^3
• 极化性: 39.372875 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: 1.55
• LOG S: -3.08
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 5