(5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-2-(propan-2-yloxy)phenyl)methanol

• ChemBase编号: 597068
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(OC(C)C)ccc(c1)CN(Cc1nccnc1)C)CO
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN(Cc1cnccn1)C
• InChI: InChI=1S/C17H23N3O2/c1-13(2)22-17-5-4-14(8-15(17)12-21)10-20(3)11-16-9-18-6-7-19-16/h4-9,13,21H,10-12H2,1-3H3
• InChIKey: UYHPYTPRLXPQKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-2-(propan-2-yloxy)phenyl)methanol
• IUPAC传统名: (2-isopropoxy-5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)methanol
• 别名: (2-isopropoxy-5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.671673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.050122727
• LogD (pH = 7.4): 1.0765202
• Log P: 1.1336046
• 摩尔折射率: 86.8238 cm^3
• 极化性: 33.829067 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.21
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7