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

• ChemBase编号: 653460
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: c1(c2nc(ncc2C)NCCc2nc[nH]c2)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H17N7/c1-10-7-17-14(16-5-3-11-8-15-9-18-11)20-13(10)12-4-6-19-21(12)2/h4,6-9H,3,5H2,1-2H3,(H,15,18)(H,16,17,20)
• InChIKey: LYWAORIGMOQHOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.439275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16746859
• LogD (pH = 7.4): 0.94811577
• Log P: 1.0201455
• 摩尔折射率: 93.193 cm^3
• 极化性: 30.973806 Å^3
• 极化表面积: 84.31 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: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.14
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5