N-(3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide

• ChemBase编号: 816882
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(c(cc1C)CN1CCN(c2nc(cnc2C)C)CC1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H28N6O/c1-13-11-20-15(3)19(21-13)24-8-6-23(7-9-24)12-18-10-14(2)25(16(18)4)22-17(5)26/h10-11H,6-9,12H2,1-5H3,(H,22,26)
• InChIKey: FWAVACICEVKKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide
• IUPAC传统名: N-(3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-2,5-dimethylpyrrol-1-yl)acetamide
• 别名: N-(3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.8254595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.522026
• LogD (pH = 7.4): 0.032625597
• Log P: 0.29516944
• 摩尔折射率: 105.6668 cm^3
• 极化性: 38.921936 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.04
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4