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

• ChemBase编号: 726201
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c12nc(oc1ncnc2N(Cc1c(onc1C)C)C)C
• Canonical SMILES: Cc1nc2c(o1)ncnc2N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C13H15N5O2/c1-7-10(8(2)20-17-7)5-18(4)12-11-13(15-6-14-12)19-9(3)16-11/h6H,5H2,1-4H3
• InChIKey: ZLWFQRPXQOOMJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0090871
• LogD (pH = 7.4): 1.0093302
• Log P: 1.0093333
• 摩尔折射率: 74.3186 cm^3
• 极化性: 27.126127 Å^3
• 极化表面积: 81.08 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: 0
• Log P: 0.85
• LOG S: -3.01
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3