4-[(2,4-diaminopyrimidin-5-yl)oxy]-2-iodo-5-(propan-2-yl)phenol

• ChemBase编号: 799454
• 分子式: C13H15IN4O2
• 平均质量: 386.18827
• 单一同位素质量: 386.02397374
• SMILES: c1(c(cc(c(c1)C(C)C)Oc1c(nc(nc1)N)N)I)O
• Canonical SMILES: Nc1ncc(c(n1)N)Oc1cc(I)c(cc1C(C)C)O
• InChI: InChI=1S/C13H15IN4O2/c1-6(2)7-3-9(19)8(14)4-10(7)20-11-5-17-13(16)18-12(11)15/h3-6,19H,1-2H3,(H4,15,16,17,18)
• InChIKey: QHEAZCABDDLXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-diaminopyrimidin-5-yl)oxy]-2-iodo-5-(propan-2-yl)phenol
• IUPAC传统名: 4-[(2,4-diaminopyrimidin-5-yl)oxy]-2-iodo-5-isopropylphenol
• 别名: 4-(2,4-diaminopyrimidin-5-yloxy)-2-iodo-5-isopropylphenol

登记号

• CAS号: 865304-65-0

理论计算性质

• Acid pKa: 8.637032
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9593395
• LogD (pH = 7.4): 2.9245157
• Log P: 2.9213166
• 摩尔折射率: 88.1576 cm^3
• 极化性: 32.42428 Å^3
• 极化表面积: 107.28 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

• 纯度: 98%