3,6-dimethyl-N-[2-(quinolin-8-yloxy)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 390464
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12c(c(nc(n1)C)NCCOc1c3ncccc3ccc1)c(no2)C
• Canonical SMILES: Cc1nc(NCCOc2cccc3c2nccc3)c2c(n1)onc2C
• InChI: InChI=1S/C18H17N5O2/c1-11-15-17(21-12(2)22-18(15)25-23-11)20-9-10-24-14-7-3-5-13-6-4-8-19-16(13)14/h3-8H,9-10H2,1-2H3,(H,20,21,22)
• InChIKey: VHRLKSUUZGYQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[2-(quinolin-8-yloxy)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-[2-(quinolin-8-yloxy)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-[2-(quinolin-8-yloxy)ethyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.566679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.602577
• LogD (pH = 7.4): 2.6036885
• Log P: 2.6037028
• 摩尔折射率: 94.6413 cm^3
• 极化性: 36.62018 Å^3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.56
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5