2-ethyl-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 398549
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(C(=O)c1cnc(nc1)CC)C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C19H21N5O/c1-4-18-20-11-15(12-21-18)19(25)24(3)13(2)16-10-17(23-22-16)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3,(H,22,23)
• InChIKey: MSLXINZMEWWBHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.47284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7016525
• LogD (pH = 7.4): 2.7016716
• Log P: 2.701708
• 摩尔折射率: 98.1308 cm^3
• 极化性: 37.850147 Å^3
• 极化表面积: 74.77 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: 1.37
• LOG S: -2.82
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5