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

• ChemBase编号: 541780
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc(cc(n1)C)N(CC1COCC1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N(CC1COCC1)C
• InChI: InChI=1S/C17H21N3O2/c1-12-9-16(20(2)10-13-7-8-22-11-13)19-17(18-12)14-5-3-4-6-15(14)21/h3-6,9,13,21H,7-8,10-11H2,1-2H3
• InChIKey: ZWLZJDISPBGDEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3498983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7933354
• LogD (pH = 7.4): 2.748613
• Log P: 2.9515738
• 摩尔折射率: 98.0416 cm^3
• 极化性: 33.331024 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.14
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4