3-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 538735
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c12c(onc2C)ncnc1NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C13H15N5O2/c1-3-4-9-5-10(19-18-9)6-14-12-11-8(2)17-20-13(11)16-7-15-12/h5,7H,3-4,6H2,1-2H3,(H,14,15,16)
• InChIKey: QKZVHMMBYSWHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3-methyl-N-[(3-propylisoxazol-5-yl)methyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.992712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2802665
• LogD (pH = 7.4): 1.2846645
• Log P: 1.2847209
• 摩尔折射率: 75.2949 cm^3
• 极化性: 27.202524 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: 1.32
• LOG S: -2.91
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5