N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(oxolan-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 435105
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c12c(nc(nc1N(CC1OCCC1)CCN(C)C)C)oc(n2)C
• Canonical SMILES: CN(CCN(c1nc(C)nc2c1nc(o2)C)CC1CCCO1)C
• InChI: InChI=1S/C16H25N5O2/c1-11-17-15(14-16(18-11)23-12(2)19-14)21(8-7-20(3)4)10-13-6-5-9-22-13/h13H,5-10H2,1-4H3
• InChIKey: FWUCDADSOZMYKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(oxolan-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(oxolan-2-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-N',N'-dimethyl-N-(tetrahydrofuran-2-ylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.255342
• LogD (pH = 7.4): 0.5080924
• Log P: 1.7455425
• 摩尔折射率: 89.421 cm^3
• 极化性: 34.1251 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.07
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6