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

• ChemBase编号: 630647
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1c(F)cccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C17H18FN5O/c1-2-23-15-14(22-17(23)19)9-12(10-21-15)16(24)20-8-7-11-5-3-4-6-13(11)18/h3-6,9-10H,2,7-8H2,1H3,(H2,19,22)(H,20,24)
• InChIKey: YOKHCCUTIIXVHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0395925
• LogD (pH = 7.4): 2.074785
• Log P: 2.0752542
• 摩尔折射率: 90.1423 cm^3
• 极化性: 33.61301 Å^3
• 极化表面积: 85.83 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: 3
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.72
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5