4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 719794
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C14H17N7/c1-10-12(9-21(3)19-10)13-4-5-15-14(18-13)16-6-11-7-17-20(2)8-11/h4-5,7-9H,6H2,1-3H3,(H,15,16,18)
• InChIKey: QYVLNMASBUMPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.409968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94358695
• LogD (pH = 7.4): 0.94590896
• Log P: 0.9459387
• 摩尔折射率: 104.6372 cm^3
• 极化性: 30.965185 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: 0.45
• LOG S: -1.65
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4