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

• ChemBase编号: 672840
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c12nc(oc1ncnc2NCC(c1occc1)N(CC)CC)C
• Canonical SMILES: CCN(C(c1ccco1)CNc1ncnc2c1nc(o2)C)CC
• InChI: InChI=1S/C16H21N5O2/c1-4-21(5-2)12(13-7-6-8-22-13)9-17-15-14-16(19-10-18-15)23-11(3)20-14/h6-8,10,12H,4-5,9H2,1-3H3,(H,17,18,19)
• InChIKey: JXOJXNRQYVNGLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.450879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2923645
• LogD (pH = 7.4): 0.46830192
• Log P: 1.5308647
• 摩尔折射率: 88.478 cm^3
• 极化性: 33.329636 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.73
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7