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

• ChemBase编号: 463779
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1ccc(C(C)(C)C)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H25N5O/c1-5-25-17-16(24-19(25)21)10-14(12-22-17)18(26)23-11-13-6-8-15(9-7-13)20(2,3)4/h6-10,12H,5,11H2,1-4H3,(H2,21,24)(H,23,26)
• InChIKey: XAMAXNOTWUXMPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.358904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1532927
• LogD (pH = 7.4): 3.1884782
• Log P: 3.1889474
• 摩尔折射率: 103.8368 cm^3
• 极化性: 39.38191 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: 2.98
• LOG S: -4.94
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5