2-[3-methyl-4-({methyl[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 636079
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c(nn(c1)CCO)C)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1cn(nc1C)CCO
• InChI: InChI=1S/C15H23N5O/c1-12(8-15-9-16-4-5-17-15)19(3)10-14-11-20(6-7-21)18-13(14)2/h4-5,9,11-12,21H,6-8,10H2,1-3H3
• InChIKey: FLFMASRURYHDIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-4-({methyl[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-methyl-4-({methyl[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)pyrazol-1-yl]ethanol
• 别名: 2-(3-methyl-4-{[methyl(1-methyl-2-pyrazin-2-ylethyl)amino]methyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.953852
• LogD (pH = 7.4): -1.185467
• Log P: -0.1920413
• 摩尔折射率: 93.2827 cm^3
• 极化性: 31.576323 Å^3
• 极化表面积: 67.07 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: 1
• Log P: -0.29
• LOG S: -1.36
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7