3-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-2-(thiophen-3-ylmethyl)propan-1-ol

• ChemBase编号: 619066
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12c(nc(nc2NCC(Cc2cscc2)CO)C)oc(n1)C
• Canonical SMILES: OCC(Cc1cscc1)CNc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C15H18N4O2S/c1-9-17-14(13-15(18-9)21-10(2)19-13)16-6-12(7-20)5-11-3-4-22-8-11/h3-4,8,12,20H,5-7H2,1-2H3,(H,16,17,18)
• InChIKey: WDXYWTWYGKZIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-2-(thiophen-3-ylmethyl)propan-1-ol
• IUPAC传统名: 3-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-2-(thiophen-3-ylmethyl)propan-1-ol
• 别名: 3-[(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]-2-(3-thienylmethyl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.38969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.959678
• LogD (pH = 7.4): 1.9596859
• Log P: 1.959686
• 摩尔折射率: 86.2883 cm^3
• 极化性: 32.23793 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -3.97
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 6