6-ethyl-N-[2-(quinolin-8-yloxy)ethyl]pyrimidin-4-amine

• ChemBase编号: 420667
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1c(cc(nc1)CC)NCCOc1c2ncccc2ccc1
• Canonical SMILES: CCc1ncnc(c1)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C17H18N4O/c1-2-14-11-16(21-12-20-14)18-9-10-22-15-7-3-5-13-6-4-8-19-17(13)15/h3-8,11-12H,2,9-10H2,1H3,(H,18,20,21)
• InChIKey: ABHSZGTWKUNREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-(quinolin-8-yloxy)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-[2-(quinolin-8-yloxy)ethyl]pyrimidin-4-amine
• 别名: 6-ethyl-N-[2-(quinolin-8-yloxy)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.207752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2218258
• LogD (pH = 7.4): 2.7374456
• Log P: 2.7505815
• 摩尔折射率: 86.9215 cm^3
• 极化性: 33.86816 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 2.96
• LOG S: -3.88
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6