2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 783867
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1c(=O)[nH]c(nc1C)C)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C21H25N5O2/c1-12-8-6-7-9-19(12)26-15(4)18(11-22-26)14(3)24-20(27)10-17-13(2)23-16(5)25-21(17)28/h6-9,11,14H,10H2,1-5H3,(H,24,27)(H,23,25,28)
• InChIKey: UDAQPWIMXYKHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.217195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5692676
• LogD (pH = 7.4): 1.5636353
• Log P: 1.569449
• 摩尔折射率: 110.0952 cm^3
• 极化性: 41.5167 Å^3
• 极化表面积: 88.38 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: 2
• Log P: 2.1
• LOG S: -3.76
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5