5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 475776
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: c1(c2nc(ncc2C)NCc2cn(nc2)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNc1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C14H17N7/c1-10-4-15-14(16-5-11-6-17-20(2)8-11)19-13(10)12-7-18-21(3)9-12/h4,6-9H,5H2,1-3H3,(H,15,16,19)
• InChIKey: KFBQOUIAAJJKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.007373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.326468
• LogD (pH = 7.4): 1.3279707
• Log P: 1.3279899
• 摩尔折射率: 105.0869 cm^3
• 极化性: 30.967363 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.85
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4