1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-[(2-methylphenyl)methyl]piperazine

• ChemBase编号: 662072
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(N3CCN(Cc4c(C)cccc4)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C19H23N5O/c1-3-16-22-17-18(20-13-21-19(17)25-16)24-10-8-23(9-11-24)12-15-7-5-4-6-14(15)2/h4-7,13H,3,8-12H2,1-2H3
• InChIKey: VXIQGDILJQHIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-[(2-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-[(2-methylphenyl)methyl]piperazine
• 别名: 2-ethyl-7-[4-(2-methylbenzyl)-1-piperazinyl][1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93130034
• LogD (pH = 7.4): 2.692586
• Log P: 3.3749332
• 摩尔折射率: 98.8536 cm^3
• 极化性: 37.48829 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: 2.13
• LOG S: -2.47
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4