[1-(3-{3H-imidazo[4,5-b]pyridin-6-yl}phenyl)ethyl]dimethylamine

• ChemBase编号: 412252
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: c12[nH]cnc2cc(c2cc(C(N(C)C)C)ccc2)cn1
• Canonical SMILES: CN(C(c1cccc(c1)c1cnc2c(c1)nc[nH]2)C)C
• InChI: InChI=1S/C16H18N4/c1-11(20(2)3)12-5-4-6-13(7-12)14-8-15-16(17-9-14)19-10-18-15/h4-11H,1-3H3,(H,17,18,19)
• InChIKey: UVQGDCXDUHVEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-{3H-imidazo[4,5-b]pyridin-6-yl}phenyl)ethyl]dimethylamine
• IUPAC传统名: [1-(3-{3H-imidazo[4,5-b]pyridin-6-yl}phenyl)ethyl]dimethylamine
• 别名: 1-[3-(3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 11.872729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93716025
• LogD (pH = 7.4): 0.4387981
• Log P: 2.4144907
• 摩尔折射率: 80.8619 cm^3
• 极化性: 33.028744 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -1.89
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3