2-[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 591184
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c(n(nc1C)C)C)CN(CC(=O)Nc1nccnc1)C(C)C
• Canonical SMILES: O=C(CN(C(C)C)Cc1c(C)nn(c1C)C)Nc1nccnc1
• InChI: InChI=1S/C16H24N6O/c1-11(2)22(9-14-12(3)20-21(5)13(14)4)10-16(23)19-15-8-17-6-7-18-15/h6-8,11H,9-10H2,1-5H3,(H,18,19,23)
• InChIKey: JKFKSTPIERSGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{isopropyl[(trimethylpyrazol-4-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-{isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.334444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8584477
• LogD (pH = 7.4): 0.4078946
• Log P: 0.518215
• 摩尔折射率: 102.7743 cm^3
• 极化性: 34.004322 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.09
• LOG S: -2.44
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6