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

• ChemBase编号: 760633
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1ccc(F)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C16H16FN5O/c1-2-22-14-13(21-16(22)18)7-11(9-19-14)15(23)20-8-10-3-5-12(17)6-4-10/h3-7,9H,2,8H2,1H3,(H2,18,21)(H,20,23)
• InChIKey: MFWQABVCGYGNFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7509382
• LogD (pH = 7.4): 1.786124
• Log P: 1.7865931
• 摩尔折射率: 85.3873 cm^3
• 极化性: 31.776466 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: 1.34
• LOG S: -3.2
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4