2,7-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 589108
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cc(C)n2c(n1)cc(n2)C)C
• InChI: InChI=1S/C20H27N7O/c1-13(2)11-25-5-6-26-17(12-25)9-16(24-26)10-21-20(28)18-8-15(4)27-19(22-18)7-14(3)23-27/h7-9,13H,5-6,10-12H2,1-4H3,(H,21,28)
• InChIKey: FPAWVXZAQUURET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.973065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89585996
• LogD (pH = 7.4): 0.8726224
• Log P: 1.612052
• 摩尔折射率: 130.3071 cm^3
• 极化性: 40.612083 Å^3
• 极化表面积: 80.35 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: 1.31
• LOG S: -3.1
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 5