{4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]phenyl}methanol

• ChemBase编号: 337536
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: c1(nc(cc(n1)CC)c1ccc(cc1)CO)N(C)C
• Canonical SMILES: CCc1nc(nc(c1)c1ccc(cc1)CO)N(C)C
• InChI: InChI=1S/C15H19N3O/c1-4-13-9-14(17-15(16-13)18(2)3)12-7-5-11(10-19)6-8-12/h5-9,19H,4,10H2,1-3H3
• InChIKey: GGHLNIWVXDJOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]phenyl}methanol
• IUPAC传统名: {4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]phenyl}methanol
• 别名: {4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.9425745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9020362
• LogD (pH = 7.4): 2.9337769
• Log P: 2.9341972
• 摩尔折射率: 77.8954 cm^3
• 极化性: 30.394527 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.46
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4