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

• ChemBase编号: 650307
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c12c(c(nc(n1)C)NCCSc1ncccc1)c(no2)C
• Canonical SMILES: Cc1nc(NCCSc2ccccn2)c2c(n1)onc2C
• InChI: InChI=1S/C14H15N5OS/c1-9-12-13(17-10(2)18-14(12)20-19-9)16-7-8-21-11-5-3-4-6-15-11/h3-6H,7-8H2,1-2H3,(H,16,17,18)
• InChIKey: YTUMSLDOLXOWPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.431662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.431311
• LogD (pH = 7.4): 2.4350479
• Log P: 2.4350955
• 摩尔折射率: 85.3755 cm^3
• 极化性: 31.498371 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.89
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5