6-(aminomethyl)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-methylpyrimidin-4-amine

• ChemBase编号: 353734
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(nc(c1)CN)C)C
• Canonical SMILES: NCc1cc(nc(n1)C)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C14H22N6/c1-9-5-11(3)20(19-9)8-10(2)16-14-6-13(7-15)17-12(4)18-14/h5-6,10H,7-8,15H2,1-4H3,(H,16,17,18)
• InChIKey: UANHZDDVKMPEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylpyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.892645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8515856
• LogD (pH = 7.4): -0.16483718
• Log P: 0.93414694
• 摩尔折射率: 92.9576 cm^3
• 极化性: 30.17457 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -0.97
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5