2-amino-N-cyclobutyl-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 747732
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1(c(nc2c1ncc(C(=O)NC1CCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NC1CCC1
• InChI: InChI=1S/C13H17N5O/c1-2-18-11-10(17-13(18)14)6-8(7-15-11)12(19)16-9-4-3-5-9/h6-7,9H,2-5H2,1H3,(H2,14,17)(H,16,19)
• InChIKey: HTDHGLFZNZOMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-cyclobutyl-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-cyclobutyl-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-cyclobutyl-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.470686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7938948
• LogD (pH = 7.4): 0.82908213
• Log P: 0.8295513
• 摩尔折射率: 72.3705 cm^3
• 极化性: 27.310286 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.28
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 3