N-phenyl-5-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 832030
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nn2c(c1)CN(Cc1nc(ncc1)C(C)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ccnc(n1)C(C)C)Nc1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-15(2)20-22-9-8-17(23-20)13-26-10-11-27-18(14-26)12-19(25-27)21(28)24-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,28)
• InChIKey: ZUAMSTFIYZCHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(2-isopropylpyrimidin-4-yl)methyl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(2-isopropylpyrimidin-4-yl)methyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.550897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0296378
• LogD (pH = 7.4): 3.0487187
• Log P: 3.0489705
• 摩尔折射率: 121.1546 cm^3
• 极化性: 41.08685 Å^3
• 极化表面积: 75.94 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: 2.06
• LOG S: -3.71
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5