2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 662820
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C20H31N5O/c1-4-20-22-16(3)19(23-20)14-24-9-10-25(18(13-24)8-11-26)12-17-7-5-6-15(2)21-17/h5-7,18,26H,4,8-14H2,1-3H3,(H,22,23)
• InChIKey: UKMUEPGXVIQVPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.4485445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9358885
• LogD (pH = 7.4): 0.3058656
• Log P: 0.66753155
• 摩尔折射率: 104.4951 cm^3
• 极化性: 40.646313 Å^3
• 极化表面积: 68.28 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: 2
• Log P: 1.62
• LOG S: -2.25
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 6