3,6-dimethyl-N-[3-(pyridin-3-yloxy)propyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 724714
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c12c(c(nc(n1)C)NCCCOc1cnccc1)c(no2)C
• Canonical SMILES: Cc1nc(NCCCOc2cccnc2)c2c(n1)onc2C
• InChI: InChI=1S/C15H17N5O2/c1-10-13-14(18-11(2)19-15(13)22-20-10)17-7-4-8-21-12-5-3-6-16-9-12/h3,5-6,9H,4,7-8H2,1-2H3,(H,17,18,19)
• InChIKey: SGYCLDFOSLFUGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.894981
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2181967
• LogD (pH = 7.4): 1.2877935
• Log P: 1.2887751
• 摩尔折射率: 83.4285 cm^3
• 极化性: 30.969402 Å^3

Provided by Chembridge

• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.46