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

• ChemBase编号: 772844
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O2/c1-13-16(19(26)22-14(2)21-13)11-18(25)23-17(12-24-10-6-9-20-24)15-7-4-3-5-8-15/h3-10,17H,11-12H2,1-2H3,(H,23,25)(H,21,22,26)
• InChIKey: LCBQQPKYARLQAQ-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-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.217168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6432047
• LogD (pH = 7.4): 0.6376063
• Log P: 0.6434207
• 摩尔折射率: 109.7864 cm^3
• 极化性: 37.32433 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.85
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6