methyl (2S)-2-cyclopropyl-2-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]acetate

• ChemBase编号: 541832
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c(c(nc1)c1ccccc1)c1nc(ncc1)CC)[C@@H](C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](n1cnc(c1c1ccnc(n1)CC)c1ccccc1)C1CC1
• InChI: InChI=1S/C21H22N4O2/c1-3-17-22-12-11-16(24-17)20-18(14-7-5-4-6-8-14)23-13-25(20)19(15-9-10-15)21(26)27-2/h4-8,11-13,15,19H,3,9-10H2,1-2H3/t19-/m0/s1
• InChIKey: PBYOTQGEZYTVJT-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-cyclopropyl-2-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]acetate
• IUPAC传统名: methyl (2S)-2-cyclopropyl-2-[5-(2-ethylpyrimidin-4-yl)-4-phenylimidazol-1-yl]acetate
• 别名: methyl (2S)-cyclopropyl[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.699433
• LogD (pH = 7.4): 3.754729
• Log P: 3.755487
• 摩尔折射率: 101.772 cm^3
• 极化性: 41.97245 Å^3
• 极化表面积: 69.9 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: 0
• Log P: 3.95
• LOG S: -5.22
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 7