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

• ChemBase编号: 864677
• 分子式: C16H15ClFN5O
• 平均质量: 347.7746032
• 单一同位素质量: 347.09491603
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c(cc(cc1)F)Cl)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H15ClFN5O/c1-2-23-14-13(22-16(23)19)5-10(8-20-14)15(24)21-7-9-3-4-11(18)6-12(9)17/h3-6,8H,2,7H2,1H3,(H2,19,22)(H,21,24)
• InChIKey: XNCXWCGYWKZEJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.285408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3549829
• LogD (pH = 7.4): 2.3901687
• Log P: 2.3906379
• 摩尔折射率: 90.1921 cm^3
• 极化性: 33.69927 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -4.0
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4