4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]benzamide

• ChemBase编号: 654307
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1ccc(n2nc(cc2C)C)cc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H23N5O2/c1-13-11-15(3)24(20(27)22-13)10-9-21-19(26)17-5-7-18(8-6-17)25-16(4)12-14(2)23-25/h5-8,11-12H,9-10H2,1-4H3,(H,21,26)
• InChIKey: LQWMRXRFNVXQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]benzamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.394628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3268896
• LogD (pH = 7.4): 1.3281881
• Log P: 1.3282046
• 摩尔折射率: 106.4381 cm^3
• 极化性: 39.460873 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 1.35
• LOG S: -3.02
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5