4-(3,6-dimethylpyrazin-2-yl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide

• ChemBase编号: 795649
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CCN(c2nc(cnc2C)C)CC1)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C21H27N5O2/c1-15(2)14-28-19-8-6-5-7-18(19)24-21(27)26-11-9-25(10-12-26)20-17(4)22-13-16(3)23-20/h5-8,13H,1,9-12,14H2,2-4H3,(H,24,27)
• InChIKey: FVUGBOYAKKFFAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide
• 别名: 4-(3,6-dimethylpyrazin-2-yl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.859497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3012307
• LogD (pH = 7.4): 2.301774
• Log P: 2.3017955
• 摩尔折射率: 111.0303 cm^3
• 极化性: 41.415108 Å^3
• 极化表面积: 70.59 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: 2.79
• LOG S: -4.36
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5