3-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 751507
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: [nH]1c2c(nc1CC)cc(c1cc(cc(c1)CCC1NCCCC1)O)cn2
• Canonical SMILES: CCc1[nH]c2c(n1)cc(cn2)c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C21H26N4O/c1-2-20-24-19-12-16(13-23-21(19)25-20)15-9-14(10-18(26)11-15)6-7-17-5-3-4-8-22-17/h9-13,17,22,26H,2-8H2,1H3,(H,23,24,25)
• InChIKey: PNPGKXUGIAIPNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.7148
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.54916304
• LogD (pH = 7.4): 1.1003643
• Log P: 3.0097525
• 摩尔折射率: 103.3651 cm^3
• 极化性: 41.908554 Å^3
• 极化表面积: 73.83 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: 3
• Log P: 3.61
• LOG S: -3.25
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5