N-[(4-ethylphenyl)methyl]-N,2,5-trimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 729761
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12c(nc(nc1N(Cc1ccc(cc1)CC)C)C)oc(n2)C
• Canonical SMILES: CCc1ccc(cc1)CN(c1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C17H20N4O/c1-5-13-6-8-14(9-7-13)10-21(4)16-15-17(19-11(2)18-16)22-12(3)20-15/h6-9H,5,10H2,1-4H3
• InChIKey: UZXVOACMMMMQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N,2,5-trimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N,2,5-trimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-(4-ethylbenzyl)-N,2,5-trimethyl[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): 4.0738387
• LogD (pH = 7.4): 4.073844
• Log P: 4.073844
• 摩尔折射率: 87.402 cm^3
• 极化性: 32.926178 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.69
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4