5-{4-phenyl-1-[2-(pyridin-3-yloxy)propyl]-1H-imidazol-5-yl}pyrimidin-2-amine

• ChemBase编号: 515617
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)N)CC(Oc1cnccc1)C
• Canonical SMILES: Nc1ncc(cn1)c1n(cnc1c1ccccc1)CC(Oc1cccnc1)C
• InChI: InChI=1S/C21H20N6O/c1-15(28-18-8-5-9-23-12-18)13-27-14-26-19(16-6-3-2-4-7-16)20(27)17-10-24-21(22)25-11-17/h2-12,14-15H,13H2,1H3,(H2,22,24,25)
• InChIKey: IWYIVCRPIZGAGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-phenyl-1-[2-(pyridin-3-yloxy)propyl]-1H-imidazol-5-yl}pyrimidin-2-amine
• IUPAC传统名: 5-{5-phenyl-3-[2-(pyridin-3-yloxy)propyl]imidazol-4-yl}pyrimidin-2-amine
• 别名: 5-{4-phenyl-1-[2-(pyridin-3-yloxy)propyl]-1H-imidazol-5-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.58945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2228787
• LogD (pH = 7.4): 2.4446337
• Log P: 2.448056
• 摩尔折射率: 107.8122 cm^3
• 极化性: 43.245922 Å^3
• 极化表面积: 91.74 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.88
• 极化表面积: 91.74 Å^2
• 可自由旋转的化学键: 6