2-{4-methyl-6-[(oxan-4-yl)amino]pyrimidin-2-yl}phenol

• ChemBase编号: 646927
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(nc(cc(n1)C)NC1CCOCC1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NC2CCOCC2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H19N3O2/c1-11-10-15(18-12-6-8-21-9-7-12)19-16(17-11)13-4-2-3-5-14(13)20/h2-5,10,12,20H,6-9H2,1H3,(H,17,18,19)
• InChIKey: UPMILFPYHWHESM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-6-[(oxan-4-yl)amino]pyrimidin-2-yl}phenol
• IUPAC传统名: 2-[4-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenol
• 别名: 2-[4-methyl-6-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.356199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0613334
• LogD (pH = 7.4): 2.0466402
• Log P: 2.2342105
• 摩尔折射率: 93.6886 cm^3
• 极化性: 31.489199 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -1.57
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 3