N-[(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 457519
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n12c(cc(nc1ccn2)C)N1CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1cc(C)nc2n1ncc2
• InChI: InChI=1S/C15H21N5O/c1-11-9-15(20-14(18-11)3-6-17-20)19-7-4-13(5-8-19)10-16-12(2)21/h3,6,9,13H,4-5,7-8,10H2,1-2H3,(H,16,21)
• InChIKey: OKZAWHJECKISKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.526525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47225365
• LogD (pH = 7.4): 0.47230217
• Log P: 0.4723028
• 摩尔折射率: 91.6906 cm^3
• 极化性: 30.509304 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.65
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3