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

• ChemBase编号: 511279
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c(OCC)cccc1)c2)N)CC
• Canonical SMILES: CCOc1ccccc1CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C18H21N5O2/c1-3-23-16-14(22-18(23)19)9-13(11-20-16)17(24)21-10-12-7-5-6-8-15(12)25-4-2/h5-9,11H,3-4,10H2,1-2H3,(H2,19,22)(H,21,24)
• InChIKey: OLOONNLGAVLTRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.285116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.807373
• LogD (pH = 7.4): 1.8425587
• Log P: 1.8430278
• 摩尔折射率: 96.3827 cm^3
• 极化性: 36.455936 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.71
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6