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

• ChemBase编号: 843180
• 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(ccn2)NC)c1
• Canonical SMILES: CNc1ccnc(n1)c1cnn(c1)CC(=O)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C20H20N8O/c1-21-17-8-9-22-20(24-17)15-11-23-28(12-15)13-19(29)25-18-10-16(26-27(18)2)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,25,29)(H,21,22,24)
• InChIKey: FDDVLVOTAVYUII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.994895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2114131
• LogD (pH = 7.4): 2.298644
• Log P: 2.2998836
• 摩尔折射率: 144.8269 cm^3
• 极化性: 42.60116 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.16
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6