2-[4-({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)-6-methylpyrimidin-2-yl]phenol

• ChemBase编号: 507408
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(nc(cc(n1)C)NCCc1nc(no1)COC)c1c(O)cccc1
• Canonical SMILES: COCc1noc(n1)CCNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H19N5O3/c1-11-9-14(18-8-7-16-20-15(10-24-2)22-25-16)21-17(19-11)12-5-3-4-6-13(12)23/h3-6,9,23H,7-8,10H2,1-2H3,(H,18,19,21)
• InChIKey: UNGVITABNXYATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)-6-methylpyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)-6-methylpyrimidin-2-yl]phenol
• 别名: 2-[4-({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)-6-methylpyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.3587704
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3251579
• LogD (pH = 7.4): 2.321976
• Log P: 2.5034046
• 摩尔折射率: 105.546 cm^3
• 极化性: 35.02996 Å^3
• 极化表面积: 106.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.6
• 极化表面积: 106.19 Å^2
• 可自由旋转的化学键: 7