1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(oxolan-2-ylmethyl)piperazine

• ChemBase编号: 769400
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c12c(N3CCN(CC4OCCC4)CC3)ncnc1onc2C
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C15H21N5O2/c1-11-13-14(16-10-17-15(13)22-18-11)20-6-4-19(5-7-20)9-12-3-2-8-21-12/h10,12H,2-9H2,1H3
• InChIKey: NCILNMNHGYLWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(oxolan-2-ylmethyl)piperazine
• IUPAC传统名: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(oxolan-2-ylmethyl)piperazine
• 别名: 3-methyl-4-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0554123
• LogD (pH = 7.4): 0.56666386
• Log P: 0.90020096
• 摩尔折射率: 84.083 cm^3
• 极化性: 31.64737 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: -0.08
• LOG S: -1.69
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 3