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

• ChemBase编号: 834593
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1c(c(n(c1)CCNc1cnccc1)c1cnc(nc1)CC)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)c1n(CCNc2cccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C22H22N6/c1-2-20-25-13-18(14-26-20)22-21(17-7-4-3-5-8-17)27-16-28(22)12-11-24-19-9-6-10-23-15-19/h3-10,13-16,24H,2,11-12H2,1H3
• InChIKey: VWIINEADJPOODN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5303884
• LogD (pH = 7.4): 2.940292
• Log P: 2.9477124
• 摩尔折射率: 111.7289 cm^3
• 极化性: 44.380917 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.59
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7