3,6-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 562119
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: c12c(c(nc(n1)C)NCCc1nc(on1)C1OCCC1)c(no2)C
• Canonical SMILES: Cc1nc(NCCc2noc(n2)C2CCCO2)c2c(n1)onc2C
• InChI: InChI=1S/C15H18N6O3/c1-8-12-13(17-9(2)18-15(12)24-20-8)16-6-5-11-19-14(23-21-11)10-4-3-7-22-10/h10H,3-7H2,1-2H3,(H,16,17,18)
• InChIKey: KKJRLKZBSHRWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.58254
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5912739
• LogD (pH = 7.4): 1.5914469
• Log P: 1.5914491
• 摩尔折射率: 87.787 cm^3
• 极化性: 31.808928 Å^3
• 极化表面积: 111.99 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: 8
• 质子供体: 1
• Log P: -0.3
• LOG S: -3.24
• 极化表面积: 111.99 Å^2
• 可自由旋转的化学键: 5