N-{4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}-2-(morpholin-4-yl)acetamide

• ChemBase编号: 689699
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c2c(nc[nH]2)C)n(c2ccc(NC(=O)CN3CCOCC3)cc2)ccn1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1ccnc1c1[nH]cnc1C)CN1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c1-14-18(22-13-21-14)19-20-6-7-25(19)16-4-2-15(3-5-16)23-17(26)12-24-8-10-27-11-9-24/h2-7,13H,8-12H2,1H3,(H,21,22)(H,23,26)
• InChIKey: NRZYBHJPVJXPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}-2-(morpholin-4-yl)acetamide
• IUPAC传统名: N-{4-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]phenyl}-2-(morpholin-4-yl)acetamide
• 别名: N-[4-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)phenyl]-2-morpholin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.109496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 7.6076825E-4
• LogD (pH = 7.4): 0.5922137
• Log P: 0.6047902
• 摩尔折射率: 123.8983 cm^3
• 极化性: 39.989765 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.98
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5