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

• ChemBase编号: 480272
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(C(Nc2cc(ncn2)C(C)C)C)c([nH]nc1C)C
• Canonical SMILES: CC(c1ncnc(c1)NC(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C14H21N5/c1-8(2)12-6-13(16-7-15-12)17-9(3)14-10(4)18-19-11(14)5/h6-9H,1-5H3,(H,18,19)(H,15,16,17)
• InChIKey: XIZOIHJTWCFRRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.014484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.872109
• LogD (pH = 7.4): 2.2598789
• Log P: 2.268027
• 摩尔折射率: 79.4825 cm^3
• 极化性: 28.724117 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.47
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4