N-[(5-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase编号: 439793
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cnc(nc1)N1CCCCC1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C19H27N7O/c1-15(27)20-12-17-9-18-14-24(7-8-26(18)23-17)13-16-10-21-19(22-11-16)25-5-3-2-4-6-25/h9-11H,2-8,12-14H2,1H3,(H,20,27)
• InChIKey: YLVWTIVMEQGMCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-({5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.952316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8665956
• LogD (pH = 7.4): 0.43385324
• Log P: 0.55522454
• 摩尔折射率: 116.6011 cm^3
• 极化性: 39.38068 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.85
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5