2-(phenylamino)-N-[1-(pyrazin-2-yl)propan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 580496
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1cnc(nc1)Nc1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C18H18N6O/c1-13(9-16-12-19-7-8-20-16)23-17(25)14-10-21-18(22-11-14)24-15-5-3-2-4-6-15/h2-8,10-13H,9H2,1H3,(H,23,25)(H,21,22,24)
• InChIKey: FQXLXGLQFDGOKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-[1-(pyrazin-2-yl)propan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(phenylamino)-N-[1-(pyrazin-2-yl)propan-2-yl]pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[1-methyl-2-(2-pyrazinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.769707
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2669418
• LogD (pH = 7.4): 1.2669497
• Log P: 1.2669516
• 摩尔折射率: 94.0244 cm^3
• 极化性: 35.43547 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.01
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 6