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

• ChemBase编号: 860152
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: c1(c(nn(c1)C)C)C(Nc1nc(cc(n1)C)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)NC(c1cn(nc1C)C)C
• InChI: InChI=1S/C13H19N5/c1-8-6-9(2)15-13(14-8)16-10(3)12-7-18(5)17-11(12)4/h6-7,10H,1-5H3,(H,14,15,16)
• InChIKey: SHPZXVXGTLLPQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0153798
• LogD (pH = 7.4): 1.1620803
• Log P: 1.1643183
• 摩尔折射率: 84.5714 cm^3
• 极化性: 26.809368 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.35
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3