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

• ChemBase编号: 666854
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(ncc(c1)CN(C(=O)Cn1c(=O)nccc1)C)c1c(C)cccc1
• Canonical SMILES: CN(C(=O)Cn1cccnc1=O)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C18H19N5O2/c1-14-6-3-4-7-16(14)23-12-15(10-20-23)11-21(2)17(24)13-22-9-5-8-19-18(22)25/h3-10,12H,11,13H2,1-2H3
• InChIKey: YHJFAVPVWWIQFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.223448
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0193443
• LogD (pH = 7.4): 1.0193751
• Log P: 1.0193754
• 摩尔折射率: 95.6912 cm^3
• 极化性: 36.073917 Å^3
• 极化表面积: 70.8 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: 0.68
• LOG S: -2.24
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5