N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-6-methoxypyrimidin-4-amine

• ChemBase编号: 397593
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(ncnc(c1)OC)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: COc1ncnc(c1)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C16H17N5O/c1-22-16-9-15(18-11-19-16)20-14(10-21-8-7-17-12-21)13-5-3-2-4-6-13/h2-9,11-12,14H,10H2,1H3,(H,18,19,20)
• InChIKey: JYIODALEBJNNOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-6-methoxypyrimidin-4-amine
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.35192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6340421
• LogD (pH = 7.4): 2.1770744
• Log P: 2.2449245
• 摩尔折射率: 86.2296 cm^3
• 极化性: 31.796736 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.48
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6