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

• ChemBase编号: 503982
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(c([nH]nc1C)C)CCN(c1cc(ncn1)CC)C
• Canonical SMILES: CCc1ncnc(c1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H21N5/c1-5-12-8-14(16-9-15-12)19(4)7-6-13-10(2)17-18-11(13)3/h8-9H,5-7H2,1-4H3,(H,17,18)
• InChIKey: KJQYHGZPBDEEEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.273844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.747483
• LogD (pH = 7.4): 2.221139
• Log P: 2.2323925
• 摩尔折射率: 79.479 cm^3
• 极化性: 28.649996 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.38
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5