N-cyclopropyl-4-{[2-(quinolin-8-yloxy)ethyl]amino}pyridine-2-carboxamide

• ChemBase编号: 771355
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C(=O)(c1cc(NCCOc2c3ncccc3ccc2)ccn1)NC1CC1
• Canonical SMILES: O=C(c1nccc(c1)NCCOc1cccc2c1nccc2)NC1CC1
• InChI: InChI=1S/C20H20N4O2/c25-20(24-15-6-7-15)17-13-16(8-10-22-17)21-11-12-26-18-5-1-3-14-4-2-9-23-19(14)18/h1-5,8-10,13,15H,6-7,11-12H2,(H,21,22)(H,24,25)
• InChIKey: DGEGKFYKNUWHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[2-(quinolin-8-yloxy)ethyl]amino}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{[2-(quinolin-8-yloxy)ethyl]amino}pyridine-2-carboxamide
• 别名: N-cyclopropyl-4-{[2-(8-quinolinyloxy)ethyl]amino}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.703944
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8767257
• LogD (pH = 7.4): 1.95469
• Log P: 1.955787
• 摩尔折射率: 99.3827 cm^3
• 极化性: 38.77298 Å^3
• 极化表面积: 76.14 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: 2.28
• LOG S: -3.69
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7