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

• ChemBase编号: 442935
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: n1[nH]c(cc1C)CC(NCC(=O)Nc1nccnc1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NCC(=O)Nc1cnccn1
• InChI: InChI=1S/C13H18N6O/c1-9(5-11-6-10(2)18-19-11)16-8-13(20)17-12-7-14-3-4-15-12/h3-4,6-7,9,16H,5,8H2,1-2H3,(H,18,19)(H,15,17,20)
• InChIKey: UVBVRWDMMNDPBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.339241
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2814107
• LogD (pH = 7.4): -1.5736896
• Log P: -0.56491745
• 摩尔折射率: 77.1082 cm^3
• 极化性: 28.575464 Å^3
• 极化表面积: 95.59 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: 3
• Log P: -0.2
• LOG S: -2.34
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6