2-{4-methyl-6-[(oxolan-3-yl)amino]pyrimidin-2-yl}phenol

• ChemBase编号: 841583
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(nc(cc(n1)C)NC1CCOC1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NC2COCC2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C15H17N3O2/c1-10-8-14(17-11-6-7-20-9-11)18-15(16-10)12-4-2-3-5-13(12)19/h2-5,8,11,19H,6-7,9H2,1H3,(H,16,17,18)
• InChIKey: PAXQGDOWWCSRIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-6-[(oxolan-3-yl)amino]pyrimidin-2-yl}phenol
• IUPAC传统名: 2-[4-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenol
• 别名: 2-[4-methyl-6-(tetrahydro-3-furanylamino)-2-pyrimidinyl]phenol

理论计算性质

JChem

• Acid pKa: 7.354196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9989934
• LogD (pH = 7.4): 1.9745727
• Log P: 2.1671555
• 摩尔折射率: 88.8232 cm^3
• 极化性: 29.64754 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: 2.03
• LOG S: -2.33
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 3