2-amino-3-ethyl-N-[2-(quinolin-8-yloxy)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 816361
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(c(nc2c1ncc(C(=O)NCCOc1c3ncccc3ccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C20H20N6O2/c1-2-26-18-15(25-20(26)21)11-14(12-24-18)19(27)23-9-10-28-16-7-3-5-13-6-4-8-22-17(13)16/h3-8,11-12H,2,9-10H2,1H3,(H2,21,25)(H,23,27)
• InChIKey: QCFPTVVKHWMTLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[2-(quinolin-8-yloxy)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[2-(quinolin-8-yloxy)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[2-(quinolin-8-yloxy)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.341871
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6845015
• LogD (pH = 7.4): 1.720641
• Log P: 1.7211223
• 摩尔折射率: 105.0318 cm^3
• 极化性: 41.232292 Å^3
• 极化表面积: 107.95 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: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -4.75
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 6