2-ethyl-6-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 619690
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(n(ncc1)C)C(Nc1nc(nc(c1)C)CC)CC
• Canonical SMILES: CCC(c1ccnn1C)Nc1cc(C)nc(n1)CC
• InChI: InChI=1S/C14H21N5/c1-5-11(12-7-8-15-19(12)4)17-14-9-10(3)16-13(6-2)18-14/h7-9,11H,5-6H2,1-4H3,(H,16,17,18)
• InChIKey: RPRNNCBZIIJJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 2-ethyl-6-methyl-N-[1-(2-methylpyrazol-3-yl)propyl]pyrimidin-4-amine
• 别名: 2-ethyl-6-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.550385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0848399
• LogD (pH = 7.4): 2.3207133
• Log P: 2.435307
• 摩尔折射率: 89.4087 cm^3
• 极化性: 28.727116 Å^3
• 极化表面积: 55.63 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: 2.43
• LOG S: -3.17
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5