2-amino-3-ethyl-N-{[2-(trifluoromethyl)phenyl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 863999
• 分子式: C17H16F3N5O
• 平均质量: 363.3370496
• 单一同位素质量: 363.13069482
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c(C(F)(F)F)cccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H16F3N5O/c1-2-25-14-13(24-16(25)21)7-11(9-22-14)15(26)23-8-10-5-3-4-6-12(10)17(18,19)20/h3-7,9H,2,8H2,1H3,(H2,21,24)(H,23,26)
• InChIKey: FHBXILRNHXFGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-{[2-(trifluoromethyl)phenyl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-{[2-(trifluoromethyl)phenyl]methyl}imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[2-(trifluoromethyl)benzyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.277081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4860847
• LogD (pH = 7.4): 2.5212705
• Log P: 2.5217397
• 摩尔折射率: 91.1446 cm^3
• 极化性: 33.197266 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: 1.86
• LOG S: -4.22
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5