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

• ChemBase编号: 759694
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CCNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C17H26N6/c1-13-15(12-23(3)21-13)16-8-10-19-17(20-16)18-9-7-14-6-4-5-11-22(14)2/h8,10,12,14H,4-7,9,11H2,1-3H3,(H,18,19,20)
• InChIKey: SKFNZGXDXMIUMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.659044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4670849
• LogD (pH = 7.4): 0.07885519
• Log P: 1.782343
• 摩尔折射率: 105.8179 cm^3
• 极化性: 36.507767 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.58
• LOG S: -2.68
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5