N-(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}pyrrolidin-3-yl)-N-methylacetamide

• ChemBase编号: 753407
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c12c(N3CC(N(C(=O)C)C)CC3)nc(nc1oc(n2)C)C
• Canonical SMILES: CC(=O)N(C1CCN(C1)c1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C14H19N5O2/c1-8-15-13(12-14(16-8)21-9(2)17-12)19-6-5-11(7-19)18(4)10(3)20/h11H,5-7H2,1-4H3
• InChIKey: HWAFDFIKRMPQHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}pyrrolidin-3-yl)-N-methylacetamide
• IUPAC传统名: N-(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}pyrrolidin-3-yl)-N-methylacetamide
• 别名: N-[1-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)pyrrolidin-3-yl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7021364
• LogD (pH = 7.4): 0.7021415
• Log P: 0.70214164
• 摩尔折射率: 78.0041 cm^3
• 极化性: 29.462383 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.82
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2