2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 660828
• 分子式: C20H20N8O
• 平均质量: 388.4258
• 单一同位素质量: 388.1760073
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)Cn1ncc(c2nc(nc(c2)C)N)c1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)Cn1ncc(c1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H20N8O/c1-13-8-16(24-20(21)23-13)15-10-22-28(11-15)12-19(29)25-18-9-17(26-27(18)2)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,25,29)(H2,21,23,24)
• InChIKey: BENDTWYLUMNSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)pyrazol-1-yl]-N-(2-methyl-5-phenylpyrazol-3-yl)acetamide
• 别名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.994795
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9342957
• LogD (pH = 7.4): 1.9541531
• Log P: 1.9544134
• 摩尔折射率: 132.9106 cm^3
• 极化性: 43.202747 Å^3
• 极化表面积: 116.54 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: 2
• Log P: 2.17
• LOG S: -3.89
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5