1-[4-hydroxy-6-(methoxymethyl)pyrimidin-2-yl]-3-phenylguanidine

• ChemBase编号: 191850
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c1(nc(cc(n1)COC)O)NC(=N)Nc1ccccc1
• Canonical SMILES: COCc1nc(NC(=N)Nc2ccccc2)nc(c1)O
• InChI: InChI=1S/C13H15N5O2/c1-20-8-10-7-11(19)17-13(16-10)18-12(14)15-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H4,14,15,16,17,18,19)
• InChIKey: VRBOOTFRDIFPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-6-(methoxymethyl)pyrimidin-2-yl]-3-phenylguanidine
• IUPAC传统名: 1-[4-hydroxy-6-(methoxymethyl)pyrimidin-2-yl]-3-phenylguanidine

登记号

• PubChem SID: 164247760
• PubChem CID: 6850949

理论计算性质

• Acid pKa: 11.954453
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.3153856
• LogD (pH = 7.4): 2.1045282
• Log P: 2.1347332
• 摩尔折射率: 88.4744 cm^3
• 极化性: 27.977615 Å^3
• 极化表面积: 103.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds