5-ethyl-N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-methylpyrimidin-4-amine

• ChemBase编号: 411206
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(nc(ncc1CC)C)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(Nc1nc(C)ncc1CC)Cn1cncc1
• InChI: InChI=1S/C14H21N5/c1-4-12-8-16-11(3)17-14(12)18-13(5-2)9-19-7-6-15-10-19/h6-8,10,13H,4-5,9H2,1-3H3,(H,16,17,18)
• InChIKey: ZGASMYPZZKYLNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N-[1-(imidazol-1-yl)butan-2-yl]-2-methylpyrimidin-4-amine
• 别名: 5-ethyl-N-[1-(1H-imidazol-1-ylmethyl)propyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.520552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0534825
• LogD (pH = 7.4): 2.3081813
• Log P: 2.405985
• 摩尔折射率: 78.3795 cm^3
• 极化性: 28.737947 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.35
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6