N-{2-[5-(2-methoxypyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyridin-3-amine

• ChemBase编号: 552720
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1c(c(n(c1)CCNc1cnccc1)c1cnc(nc1)OC)c1ccccc1
• Canonical SMILES: COc1ncc(cn1)c1n(CCNc2cccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C21H20N6O/c1-28-21-24-12-17(13-25-21)20-19(16-6-3-2-4-7-16)26-15-27(20)11-10-23-18-8-5-9-22-14-18/h2-9,12-15,23H,10-11H2,1H3
• InChIKey: XGIUBJDDIZUAEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(2-methoxypyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyridin-3-amine
• IUPAC传统名: N-{2-[5-(2-methoxypyrimidin-5-yl)-4-phenylimidazol-1-yl]ethyl}pyridin-3-amine
• 别名: N-{2-[5-(2-methoxypyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyridin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9200528
• LogD (pH = 7.4): 2.3257966
• Log P: 2.333185
• 摩尔折射率: 108.8868 cm^3
• 极化性: 43.257324 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.53
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7