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

• ChemBase编号: 611181
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1(ncc(c1)CN(C(=O)Cc1c(nc(nc1C)N)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)Cc1c(C)nc(nc1C)N)C
• InChI: InChI=1S/C19H21FN6O/c1-12-17(13(2)24-19(21)23-12)8-18(27)25(3)10-14-9-22-26(11-14)16-6-4-15(20)5-7-16/h4-7,9,11H,8,10H2,1-3H3,(H2,21,23,24)
• InChIKey: OJNNYBACCVIMIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2222989
• LogD (pH = 7.4): 1.3908391
• Log P: 1.3934872
• 摩尔折射率: 102.6656 cm^3
• 极化性: 38.11808 Å^3
• 极化表面积: 89.93 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.91
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5