2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 756979
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1c(nc(nc1C)N)C)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(Cc1c(C)nc(nc1C)N)NC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C20H23FN6O/c1-11-17(12(2)26-20(22)25-11)9-19(28)24-13(3)18-10-23-27(14(18)4)16-7-5-6-15(21)8-16/h5-8,10,13H,9H2,1-4H3,(H,24,28)(H2,22,25,26)
• InChIKey: PMAVCCHNOBLFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Log P: 1.7859476
• 摩尔折射率: 107.3374 cm^3
• 极化性: 39.879566 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.437041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6146811
• LogD (pH = 7.4): 1.7832983

Provided by Chembridge

• Log P: 1.6
• LOG S: -3.35
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2