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

• ChemBase编号: 183981
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(c(c(nc(n1)N)C)c1cc2c(OCCO2)cc1)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)c1nc(N)nc(c1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H19N3O4/c1-11-18(12-3-6-16-17(9-12)27-8-7-26-16)19(23-20(21)22-11)14-5-4-13(25-2)10-15(14)24/h3-6,9-10,24H,7-8H2,1-2H3,(H2,21,22,23)
• InChIKey: VKDYFTWCSWHRRR-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)-6-methylpyrimidin-4-yl]-5-methoxyphenol
• IUPAC传统名: 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidin-4-yl]-5-methoxyphenol

登记号

• PubChem SID: 164239891
• PubChem CID: 5449385

理论计算性质

• 摩尔折射率: 101.2621 cm^3
• 极化性: 40.769703 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
• Acid pKa: 7.830549
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7331634
• LogD (pH = 7.4): 2.6267889
• Log P: 2.7631626

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds