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

• ChemBase编号: 710113
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1(nc(cc1C)C)CC(NCC(=O)Nc1nccnc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCC(=O)Nc1cnccn1
• InChI: InChI=1S/C14H20N6O/c1-10-6-12(3)20(19-10)9-11(2)17-8-14(21)18-13-7-15-4-5-16-13/h4-7,11,17H,8-9H2,1-3H3,(H,16,18,21)
• InChIKey: GJUHGOYSHHPRKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.338916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.786795
• LogD (pH = 7.4): -1.0630789
• Log P: -0.14439315
• 摩尔折射率: 92.2074 cm^3
• 极化性: 30.333435 Å^3
• 极化表面积: 84.73 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: 0.55
• LOG S: -1.77
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6