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

• ChemBase编号: 406550
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12nc(oc1ncnc2N(Cc1sc(cc1)C)CCCO)C
• Canonical SMILES: OCCCN(c1ncnc2c1nc(o2)C)Cc1ccc(s1)C
• InChI: InChI=1S/C15H18N4O2S/c1-10-4-5-12(22-10)8-19(6-3-7-20)14-13-15(17-9-16-14)21-11(2)18-13/h4-5,9,20H,3,6-8H2,1-2H3
• InChIKey: JOKUFVJKMMBBDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2422643
• LogD (pH = 7.4): 2.2424538
• Log P: 2.2424562
• 摩尔折射率: 86.2393 cm^3
• 极化性: 32.316708 Å^3
• 极化表面积: 75.28 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: 1
• Log P: 2.33
• LOG S: -3.51
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6