2-amino-3-ethyl-N-[2-(2-fluorophenoxy)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 707458
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: n1(c(nc2c1ncc(C(=O)NCCOc1c(F)cccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCOc1ccccc1F
• InChI: InChI=1S/C17H18FN5O2/c1-2-23-15-13(22-17(23)19)9-11(10-21-15)16(24)20-7-8-25-14-6-4-3-5-12(14)18/h3-6,9-10H,2,7-8H2,1H3,(H2,19,22)(H,20,24)
• InChIKey: PUURMQSUZGUXKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[2-(2-fluorophenoxy)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[2-(2-fluorophenoxy)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[2-(2-fluorophenoxy)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.341871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6705098
• LogD (pH = 7.4): 1.7057004
• Log P: 1.7061696
• 摩尔折射率: 91.3269 cm^3
• 极化性: 34.32258 Å^3
• 极化表面积: 95.06 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: 2
• Log P: 1.12
• LOG S: -3.44
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6