N-methyl-2-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)acetamide

• ChemBase编号: 398353
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC(=O)NC)CC1)C
• Canonical SMILES: CNC(=O)CC1CCN(CC1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H25N5O/c1-11-9-16(22-17(19-11)12(2)13(3)20-22)21-7-5-14(6-8-21)10-15(23)18-4/h9,14H,5-8,10H2,1-4H3,(H,18,23)
• InChIKey: WYOMVOODCZBPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)acetamide
• IUPAC传统名: N-methyl-2-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)acetamide
• 别名: N-methyl-2-[1-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.317899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3045919
• LogD (pH = 7.4): 1.3049108
• Log P: 1.3049148
• 摩尔折射率: 101.3556 cm^3
• 极化性: 34.026634 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: 1.33
• LOG S: -2.64
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3