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

• ChemBase编号: 699282
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c12nc(oc1ncnc2N(Cc1c(OC)cccc1)CCCO)C
• Canonical SMILES: OCCCN(c1ncnc2c1nc(o2)C)Cc1ccccc1OC
• InChI: InChI=1S/C17H20N4O3/c1-12-20-15-16(18-11-19-17(15)24-12)21(8-5-9-22)10-13-6-3-4-7-14(13)23-2/h3-4,6-7,11,22H,5,8-10H2,1-2H3
• InChIKey: JRHLPICVHCWCKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932567
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.525849
• LogD (pH = 7.4): 1.5260403
• Log P: 1.5260428
• 摩尔折射率: 90.7563 cm^3
• 极化性: 34.395954 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.19
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 7