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

• ChemBase编号: 594751
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c1(c(nn(c1C)CC)C)C(Nc1nc(nc(c1)CCN)C)C
• Canonical SMILES: NCCc1cc(nc(n1)C)NC(c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C16H26N6/c1-6-22-12(4)16(11(3)21-22)10(2)18-15-9-14(7-8-17)19-13(5)20-15/h9-10H,6-8,17H2,1-5H3,(H,18,19,20)
• InChIKey: RFOZGORPTQSCRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.424362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.970503
• LogD (pH = 7.4): -0.7351119
• Log P: 1.4058248
• 摩尔折射率: 102.9292 cm^3
• 极化性: 33.77666 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -1.55
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6