[(2-ethoxy-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)methyl]dimethylamine

• ChemBase编号: 619839
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c12C(c3cc(c(cc3)OCC)CN(C)C)NCCc2[nH]cn1
• Canonical SMILES: CCOc1ccc(cc1CN(C)C)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H24N4O/c1-4-22-15-6-5-12(9-13(15)10-21(2)3)16-17-14(7-8-18-16)19-11-20-17/h5-6,9,11,16,18H,4,7-8,10H2,1-3H3,(H,19,20)
• InChIKey: ZVLSYUNOKUESFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethoxy-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(2-ethoxy-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)methyl]dimethylamine
• 别名: 1-[2-ethoxy-5-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 12.943986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7724202
• LogD (pH = 7.4): 0.32148522
• Log P: 1.3027475
• 摩尔折射率: 89.1485 cm^3
• 极化性: 34.38284 Å^3
• 极化表面积: 53.18 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: 2
• Log P: 1.03
• LOG S: -1.27
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 5