N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[1-(pyrazin-2-yl)propan-2-yl]amino}acetamide

• ChemBase编号: 648933
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNC(Cc1nccnc1)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNC(Cc1nccnc1)C)C
• InChI: InChI=1S/C16H24N6O/c1-5-22-13(4)16(12(3)21-22)20-15(23)10-19-11(2)8-14-9-17-6-7-18-14/h6-7,9,11,19H,5,8,10H2,1-4H3,(H,20,23)
• InChIKey: HKEFIRYGJHSYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[1-(pyrazin-2-yl)propan-2-yl]amino}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[1-(pyrazin-2-yl)propan-2-yl]amino}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1-methyl-2-pyrazin-2-ylethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 11.434008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7299917
• LogD (pH = 7.4): -1.0005165
• Log P: -0.14080584
• 摩尔折射率: 101.3433 cm^3
• 极化性: 33.929287 Å^3
• 极化表面积: 84.73 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: -1.17
• LOG S: -1.82
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7