2-amino-5-{[3-methyl-4-(propan-2-yloxy)phenyl]methyl}pyrimidine-4,6-diol

• ChemBase编号: 191906
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1c(c(c(nc1N)O)Cc1cc(c(OC(C)C)cc1)C)O
• Canonical SMILES: CC(Oc1ccc(cc1C)Cc1c(O)nc(nc1O)N)C
• InChI: InChI=1S/C15H19N3O3/c1-8(2)21-12-5-4-10(6-9(12)3)7-11-13(19)17-15(16)18-14(11)20/h4-6,8H,7H2,1-3H3,(H4,16,17,18,19,20)
• InChIKey: GCEZMWUSSHORLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-{[3-methyl-4-(propan-2-yloxy)phenyl]methyl}pyrimidine-4,6-diol
• IUPAC传统名: 2-amino-5-[(4-isopropoxy-3-methylphenyl)methyl]pyrimidine-4,6-diol

登记号

• PubChem SID: 164247816
• PubChem CID: 905989

理论计算性质

• Acid pKa: 12.262571
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.7023044
• LogD (pH = 7.4): 3.7023013
• Log P: 3.702307
• 摩尔折射率: 82.3665 cm^3
• 极化性: 30.233313 Å^3
• 极化表面积: 101.49 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