N,N-dimethyl-5-{1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-amine

• ChemBase编号: 849130
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: c1(n(ccn1)CCc1c[nH]nc1)c1cnc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)c1nccn1CCc1c[nH]nc1)C
• InChI: InChI=1S/C14H17N7/c1-20(2)14-16-9-12(10-17-14)13-15-4-6-21(13)5-3-11-7-18-19-8-11/h4,6-10H,3,5H2,1-2H3,(H,18,19)
• InChIKey: AQXGKWZJOHFAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{1-[2-(1H-pyrazol-4-yl)ethyl]imidazol-2-yl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.468584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85792875
• LogD (pH = 7.4): 1.2732612
• Log P: 1.28386
• 摩尔折射率: 93.105 cm^3
• 极化性: 30.373291 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 1.18
• LOG S: -2.27
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5