N-[(1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 843067
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(cc(nc1cc(n2)C)c1ccccc1)N1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-15-11-20-23-19(18-8-4-3-5-9-18)12-21(26(20)24-15)25-10-6-7-17(14-25)13-22-16(2)27/h3-5,8-9,11-12,17H,6-7,10,13-14H2,1-2H3,(H,22,27)
• InChIKey: XCFIQYUJWNVHLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)methyl]acetamide
• 别名: N-{[1-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.689886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5466156
• LogD (pH = 7.4): 2.5469313
• Log P: 2.5469353
• 摩尔折射率: 116.356 cm^3
• 极化性: 41.454422 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.73
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4