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

• ChemBase编号: 399145
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(cn(nc1)c1ccc(cc1)OC)C(NC(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1cnn(c1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H22N6O2/c1-4-20-19-21-9-14(10-22-19)18(26)24-13(2)15-11-23-25(12-15)16-5-7-17(27-3)8-6-16/h5-13H,4H2,1-3H3,(H,24,26)(H,20,21,22)
• InChIKey: BKBBCIASZYBBJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.693277
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7015
• LogD (pH = 7.4): 1.7016176
• Log P: 1.7016193
• 摩尔折射率: 105.4421 cm^3
• 极化性: 39.06771 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.27
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7