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

• ChemBase编号: 394324
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCCN(CC)CC
• Canonical SMILES: CCN(CCCNc1nccc(n1)c1cn(nc1C)C)CC
• InChI: InChI=1S/C16H26N6/c1-5-22(6-2)11-7-9-17-16-18-10-8-15(19-16)14-12-21(4)20-13(14)3/h8,10,12H,5-7,9,11H2,1-4H3,(H,17,18,19)
• InChIKey: GTXLEGWIPWPLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(diethylamino)propyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[3-(diethylamino)propyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N'-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-N,N-diethylpropane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 15.672039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.870578
• LogD (pH = 7.4): -0.90906864
• Log P: 1.5858257
• 摩尔折射率: 103.5029 cm^3
• 极化性: 35.397877 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.51
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8