3,6-dimethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 497995
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c12c(c(nc(n1)C)NCc1noc(c1)CC(C)C)c(no2)C
• Canonical SMILES: CC(Cc1onc(c1)CNc1nc(C)nc2c1c(C)no2)C
• InChI: InChI=1S/C15H19N5O2/c1-8(2)5-12-6-11(20-21-12)7-16-14-13-9(3)19-22-15(13)18-10(4)17-14/h6,8H,5,7H2,1-4H3,(H,16,17,18)
• InChIKey: PIXYXZJLVZXYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.414424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5767505
• LogD (pH = 7.4): 2.576904
• Log P: 2.576906
• 摩尔折射率: 84.5235 cm^3
• 极化性: 30.792126 Å^3
• 极化表面积: 89.87 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: 1.73
• LOG S: -3.94
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5