N-[2-methyl-6-(propan-2-yl)phenyl]-2-{[1-(pyrazin-2-yl)propan-2-yl]amino}acetamide

• ChemBase编号: 865442
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(C(C)C)cccc1C)NC(=O)CNC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1nccnc1)NCC(=O)Nc1c(C)cccc1C(C)C
• InChI: InChI=1S/C19H26N4O/c1-13(2)17-7-5-6-14(3)19(17)23-18(24)12-22-15(4)10-16-11-20-8-9-21-16/h5-9,11,13,15,22H,10,12H2,1-4H3,(H,23,24)
• InChIKey: AZLPZLJQVLNDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-6-(propan-2-yl)phenyl]-2-{[1-(pyrazin-2-yl)propan-2-yl]amino}acetamide
• IUPAC传统名: N-(2-isopropyl-6-methylphenyl)-2-{[1-(pyrazin-2-yl)propan-2-yl]amino}acetamide
• 别名: N-(2-isopropyl-6-methylphenyl)-2-[(1-methyl-2-pyrazin-2-ylethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.660418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14463434
• LogD (pH = 7.4): 1.5763808
• Log P: 2.5020251
• 摩尔折射率: 97.1821 cm^3
• 极化性: 37.198494 Å^3
• 极化表面积: 66.91 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: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.37
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7