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

• ChemBase编号: 567066
• 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)NCCOCc1ccccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCOCc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-2-23-16-15(22-18(23)19)10-14(11-21-16)17(24)20-8-9-25-12-13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3,(H2,19,22)(H,20,24)
• InChIKey: RMVHOQKHLLFSPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3421335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5612559
• LogD (pH = 7.4): 1.5964465
• Log P: 1.5969157
• 摩尔折射率: 96.2144 cm^3
• 极化性: 36.47102 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.98
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7