N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-ethyl-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 747830
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(C(N(C(=O)c2cnc(nc2)CC)C)C)c([nH]nc1C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C15H21N5O/c1-6-13-16-7-12(8-17-13)15(21)20(5)11(4)14-9(2)18-19-10(14)3/h7-8,11H,6H2,1-5H3,(H,18,19)
• InChIKey: BJORZNVDAVPLDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-ethyl-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-ethyl-N-methylpyrimidine-5-carboxamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-ethyl-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.012172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2505451
• LogD (pH = 7.4): 1.2532328
• Log P: 1.2532673
• 摩尔折射率: 83.3054 cm^3
• 极化性: 30.442183 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.62
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4