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

• ChemBase编号: 783279
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(nc(nc(c1)C)CC)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CCc1nc(NC(Cc2[nH]nc(c2)C)C)cc(n1)C
• InChI: InChI=1S/C14H21N5/c1-5-13-15-10(3)8-14(17-13)16-9(2)6-12-7-11(4)18-19-12/h7-9H,5-6H2,1-4H3,(H,18,19)(H,15,16,17)
• InChIKey: GBAPFTWGCKKCSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.187128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7669826
• LogD (pH = 7.4): 2.0539691
• Log P: 2.1802945
• 摩尔折射率: 79.1256 cm^3
• 极化性: 28.651718 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.57
• LOG S: -3.29
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5