2-methoxy-5-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)phenol

• ChemBase编号: 626917
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: N(C(c1ncncc1)C)(Cc1cc(c(cc1)OC)O)C
• Canonical SMILES: COc1ccc(cc1O)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C15H19N3O2/c1-11(13-6-7-16-10-17-13)18(2)9-12-4-5-15(20-3)14(19)8-12/h4-8,10-11,19H,9H2,1-3H3
• InChIKey: HZPPVTOYVYLDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)phenol
• IUPAC传统名: 2-methoxy-5-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)phenol
• 别名: 2-methoxy-5-{[methyl(1-pyrimidin-4-ylethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.852045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82218575
• LogD (pH = 7.4): 1.8460695
• Log P: 1.9046049
• 摩尔折射率: 78.2934 cm^3
• 极化性: 30.140463 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -0.71
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5