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

• ChemBase编号: 563874
• 分子式: C12H12N6O
• 平均质量: 256.26328
• 单一同位素质量: 256.10725903
• SMILES: c12c(onc2C)ncnc1NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C12H12N6O/c1-7-3-14-9(4-13-7)5-15-11-10-8(2)18-19-12(10)17-6-16-11/h3-4,6H,5H2,1-2H3,(H,15,16,17)
• InChIKey: QMPDLSMMKFLGLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.244768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.50330096
• LogD (pH = 7.4): -0.49885997
• Log P: -0.49880305
• 摩尔折射率: 69.9115 cm^3
• 极化性: 25.727402 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.71
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 3