2-(1-benzyl-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 385539
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c2c(onc2C)ncn1)N1CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C19H23N5O2/c1-14-17-18(20-13-21-19(17)26-22-14)24-9-8-23(16(12-24)7-10-25)11-15-5-3-2-4-6-15/h2-6,13,16,25H,7-12H2,1H3
• InChIKey: RPQLUOPTEKVSIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-benzyl-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-2-yl)ethanol
• 别名: 2-[1-benzyl-4-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.72043175
• LogD (pH = 7.4): 1.0272464
• Log P: 1.6357099
• 摩尔折射率: 101.2688 cm^3
• 极化性: 38.189583 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.48
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5