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

• ChemBase编号: 652264
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n12c(cc(n1)CNC(=O)Cc1ccc(N(C)C)cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Cc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C21H31N5O/c1-16(2)14-25-9-10-26-20(15-25)12-18(23-26)13-22-21(27)11-17-5-7-19(8-6-17)24(3)4/h5-8,12,16H,9-11,13-15H2,1-4H3,(H,22,27)
• InChIKey: WJYQJDBMLDUSFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.419226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29828942
• LogD (pH = 7.4): 1.5629978
• Log P: 2.3037527
• 摩尔折射率: 121.7023 cm^3
• 极化性: 41.887054 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.09
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7