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

• ChemBase编号: 597603
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1ccc(cc1)O)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc(cc1)O
• InChI: InChI=1S/C16H17N5O2/c1-2-21-14-13(20-16(21)17)7-11(9-18-14)15(23)19-8-10-3-5-12(22)6-4-10/h3-7,9,22H,2,8H2,1H3,(H2,17,20)(H,19,23)
• InChIKey: OLIFTMJNHLFPLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.48907
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3046267
• LogD (pH = 7.4): 1.336354
• Log P: 1.3403258
• 摩尔折射率: 87.1518 cm^3
• 极化性: 32.70744 Å^3
• 极化表面积: 106.06 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: 4
• 质子供体: 3
• Log P: 0.56
• LOG S: -2.02
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 4