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

• ChemBase编号: 564583
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: n1c(nccc1c1ncccc1)NCCOc1c2ncccc2ccc1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C20H17N5O/c1-2-10-21-16(7-1)17-9-12-23-20(25-17)24-13-14-26-18-8-3-5-15-6-4-11-22-19(15)18/h1-12H,13-14H2,(H,23,24,25)
• InChIKey: JODSZNOLZDETRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-2-yl)-N-[2-(quinolin-8-yloxy)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-2-yl)-N-[2-(quinolin-8-yloxy)ethyl]pyrimidin-2-amine
• 别名: 4-(2-pyridinyl)-N-[2-(8-quinolinyloxy)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.5428295
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2010067
• LogD (pH = 7.4): 3.2042165
• Log P: 3.2042575
• 摩尔折射率: 99.5709 cm^3
• 极化性: 40.371178 Å^3
• 极化表面积: 72.82 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: 2.25
• LOG S: -4.17
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6