2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide

• ChemBase编号: 478951
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(nc(c(c1C)CC(=O)N(Cc1cnc(nc1)NC)C)C)c1ccccc1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)Cc1c(C)nn(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-14-18(15(2)26(24-14)17-8-6-5-7-9-17)10-19(27)25(4)13-16-11-22-20(21-3)23-12-16/h5-9,11-12H,10,13H2,1-4H3,(H,21,22,23)
• InChIKey: OBCCORGTZKNCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.555777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6181191
• LogD (pH = 7.4): 1.6206483
• Log P: 1.6206806
• 摩尔折射率: 108.5008 cm^3
• 极化性: 40.282993 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.21
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6