dimethyl({2-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-1-(5-methylfuran-2-yl)ethyl})amine

• ChemBase编号: 641121
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(n(cnc1c1ccccc1)CC(c1oc(cc1)C)N(C)C)c1c(nc[nH]1)C
• Canonical SMILES: Cc1ccc(o1)C(N(C)C)Cn1cnc(c1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-15-10-11-19(28-15)18(26(3)4)12-27-14-25-21(17-8-6-5-7-9-17)22(27)20-16(2)23-13-24-20/h5-11,13-14,18H,12H2,1-4H3,(H,23,24)
• InChIKey: DKKCQJAJLPKUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-1-(5-methylfuran-2-yl)ethyl})amine
• IUPAC传统名: dimethyl({2-[5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]-1-(5-methylfuran-2-yl)ethyl})amine
• 别名: N,N-dimethyl-1-(5-methyl-2-furyl)-2-(5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 13.04063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.56913114
• LogD (pH = 7.4): 1.7451622
• Log P: 2.6743479
• 摩尔折射率: 110.9537 cm^3
• 极化性: 44.703342 Å^3
• 极化表面积: 62.88 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.64
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 6