2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol

• ChemBase编号: 183754
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(c(c2cc3c(OCCO3)cc2)cnc(n1)N)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)c1nc(N)ncc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H17N3O4/c1-24-12-3-4-13(15(23)9-12)18-14(10-21-19(20)22-18)11-2-5-16-17(8-11)26-7-6-25-16/h2-5,8-10,23H,6-7H2,1H3,(H2,20,21,22)
• InChIKey: LHDQPGHKAKQRCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol
• IUPAC传统名: 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol

登记号

• PubChem SID: 164239664
• PubChem CID: 5437729

理论计算性质

• Acid pKa: 7.8276825
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.6252608
• LogD (pH = 7.4): 2.4950404
• Log P: 2.6317925
• 摩尔折射率: 96.6706 cm^3
• 极化性: 39.006413 Å^3
• 极化表面积: 99.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds