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

• ChemBase编号: 645459
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c12nc(oc1ncnc2N(Cc1oc(cc1)C)CC)C
• Canonical SMILES: CCN(c1ncnc2c1nc(o2)C)Cc1ccc(o1)C
• InChI: InChI=1S/C14H16N4O2/c1-4-18(7-11-6-5-9(2)19-11)13-12-14(16-8-15-13)20-10(3)17-12/h5-6,8H,4,7H2,1-3H3
• InChIKey: YYLCJADLBXZJNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9302827
• LogD (pH = 7.4): 1.9304699
• Log P: 1.9304723
• 摩尔折射率: 75.4246 cm^3
• 极化性: 28.054224 Å^3
• 极化表面积: 68.19 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: 2.57
• LOG S: -3.38
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4