2-(ethylamino)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 742163
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(c(cn1)C(NC(=O)c1cnc(nc1)NCC)C)C)c1c(C)cccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C20H24N6O/c1-5-21-20-22-10-16(11-23-20)19(27)25-14(3)17-12-24-26(15(17)4)18-9-7-6-8-13(18)2/h6-12,14H,5H2,1-4H3,(H,25,27)(H,21,22,23)
• InChIKey: IHQYJLKANYCDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.706928
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5720904
• LogD (pH = 7.4): 2.5722709
• Log P: 2.5722733
• 摩尔折射率: 109.1698 cm^3
• 极化性: 40.07298 Å^3
• 极化表面积: 84.73 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: 2.64
• LOG S: -4.11
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6