2,5-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 758251
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: c12c(nc(nc2NCc2ncc(nc2)C)C)oc(n1)C
• Canonical SMILES: Cc1ncc(nc1)CNc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C13H14N6O/c1-7-4-15-10(5-14-7)6-16-12-11-13(18-8(2)17-12)20-9(3)19-11/h4-5H,6H2,1-3H3,(H,16,17,18)
• InChIKey: OFVXWQMXYYSOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[(5-methylpyrazin-2-yl)methyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.6032095
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40028882
• LogD (pH = 7.4): 0.40031028
• Log P: 0.40031058
• 摩尔折射率: 73.2805 cm^3
• 极化性: 27.482183 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: -0.3
• LOG S: -2.28
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 3