2-[(dimethylamino)methyl]-4-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 843812
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)CN(C)C)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1Cn1ccnc1c1ccc(c(c1)CN(C)C)O
• InChI: InChI=1S/C18H23N5O/c1-4-22-9-7-19-17(22)13-23-10-8-20-18(23)14-5-6-16(24)15(11-14)12-21(2)3/h5-11,24H,4,12-13H2,1-3H3
• InChIKey: MEBUYBWTZDYSIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-4-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-imidazol-2-yl}phenol
• IUPAC传统名: 2-[(dimethylamino)methyl]-4-{1-[(1-ethylimidazol-2-yl)methyl]imidazol-2-yl}phenol
• 别名: 2-[(dimethylamino)methyl]-4-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-imidazol-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.9691844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4592552
• LogD (pH = 7.4): 0.28240013
• Log P: 0.87872416
• 摩尔折射率: 106.0744 cm^3
• 极化性: 36.830574 Å^3
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.03
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 6