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

• ChemBase编号: 753705
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1c(=O)[nH]c(nc1C)C)C)C)c1ncccc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C19H22N6O2/c1-11-15(19(27)24-14(4)22-11)9-18(26)23-12(2)16-10-21-25(13(16)3)17-7-5-6-8-20-17/h5-8,10,12H,9H2,1-4H3,(H,23,26)(H,22,24,27)
• InChIKey: RELMMZSIENRFHZ-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-(pyridin-2-yl)-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-(pyridin-2-yl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.217195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43259847
• LogD (pH = 7.4): 0.42699867
• Log P: 0.43281266
• 摩尔折射率: 103.2106 cm^3
• 极化性: 38.20907 Å^3
• 极化表面积: 101.27 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.85
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5