N,2,5-trimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 824150
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12c(nc(nc1N(CCN1C(C)CCCC1)C)C)oc(n2)C
• Canonical SMILES: CC1CCCCN1CCN(c1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C16H25N5O/c1-11-7-5-6-8-21(11)10-9-20(4)15-14-16(18-12(2)17-15)22-13(3)19-14/h11H,5-10H2,1-4H3
• InChIKey: PMTLFRRVPBAOJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N,2,5-trimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N,2,5-trimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl][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): -0.6590423
• LogD (pH = 7.4): 0.977228
• Log P: 2.6346316
• 摩尔折射率: 87.7271 cm^3
• 极化性: 33.41988 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.92
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4