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

• ChemBase编号: 580213
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(c2c(onc2C)ncn1)N1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H21N5O2S/c1-12-15-16(18-11-19-17(15)24-20-12)22-6-5-21(13(9-22)4-7-23)10-14-3-2-8-25-14/h2-3,8,11,13,23H,4-7,9-10H2,1H3
• InChIKey: PYTCFTXFGKTZKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.71957767
• LogD (pH = 7.4): 1.009316
• Log P: 1.5485913
• 摩尔折射率: 98.1587 cm^3
• 极化性: 36.875385 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: 0.51
• LOG S: -1.25
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5