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

• ChemBase编号: 727217
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(N3CCN(C4Cc5c(CC4)cccc5)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1nc2c(o1)ncnc2N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N5O/c1-2-18-24-19-20(22-14-23-21(19)27-18)26-11-9-25(10-12-26)17-8-7-15-5-3-4-6-16(15)13-17/h3-6,14,17H,2,7-13H2,1H3
• InChIKey: CVEKFUMTDUCIHE-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-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 2-ethyl-7-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-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): 0.8317826
• LogD (pH = 7.4): 2.5856082
• Log P: 3.6943972
• 摩尔折射率: 106.1482 cm^3
• 极化性: 40.367027 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.19
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3