2-ethyl-N-[2-(quinolin-8-yloxy)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 381862
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(C(=O)NCCOc2c3ncccc3ccc2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C18H18N4O2/c1-2-16-21-11-14(12-22-16)18(23)20-9-10-24-15-7-3-5-13-6-4-8-19-17(13)15/h3-8,11-12H,2,9-10H2,1H3,(H,20,23)
• InChIKey: XAKXRBHOVVETNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-(quinolin-8-yloxy)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(quinolin-8-yloxy)ethyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[2-(8-quinolinyloxy)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.171076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9688419
• LogD (pH = 7.4): 1.9697986
• Log P: 1.9698114
• 摩尔折射率: 90.4222 cm^3
• 极化性: 35.552002 Å^3
• 极化表面积: 77.0 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: 1
• Log P: 1.29
• LOG S: -2.65
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6