2-(3-{3-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}-1H-pyrazol-1-yl)-N,N-dimethylacetamide

• ChemBase编号: 383548
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(c(cnc1c1cc(c2nn(CC(=O)N(C)C)cc2)ccc1)C)N(C)C
• Canonical SMILES: CN(C(=O)Cn1ccc(n1)c1cccc(c1)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C20H24N6O/c1-14-12-21-19(22-20(14)25(4)5)16-8-6-7-15(11-16)17-9-10-26(23-17)13-18(27)24(2)3/h6-12H,13H2,1-5H3
• InChIKey: FRXHCLPEUNOLDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}-1H-pyrazol-1-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(3-{3-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}pyrazol-1-yl)-N,N-dimethylacetamide
• 别名: 2-(3-{3-[4-(dimethylamino)-5-methyl-2-pyrimidinyl]phenyl}-1H-pyrazol-1-yl)-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1224952
• LogD (pH = 7.4): 3.3137875
• Log P: 3.3168833
• 摩尔折射率: 129.2845 cm^3
• 极化性: 41.739037 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 2.94
• LOG S: -4.37
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5