6-tert-butyl-2-oxo-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydropyrimidine-4-carboxamide

• ChemBase编号: 382542
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(cc(nc(=O)[nH]1)C(C)(C)C)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(c1cc(nc(=O)[nH]1)C(C)(C)C)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C20H23N5O2/c1-20(2,3)17-12-15(23-19(27)24-17)18(26)22-16(13-25-11-7-10-21-25)14-8-5-4-6-9-14/h4-12,16H,13H2,1-3H3,(H,22,26)(H,23,24,27)
• InChIKey: IFMBHKACRICDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-2-oxo-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydropyrimidine-4-carboxamide
• IUPAC传统名: 6-tert-butyl-2-oxo-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]-3H-pyrimidine-4-carboxamide
• 别名: 6-tert-butyl-2-oxo-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.56454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4669232
• LogD (pH = 7.4): 2.442002
• Log P: 2.4673862
• 摩尔折射率: 114.5571 cm^3
• 极化性: 39.163246 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: 0.89
• LOG S: -2.62
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6