4-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 646626
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(c(c(ncc1CO)C)O)CN(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: OCc1cnc(c(c1CN(Cc1[nH]nc(c1)C(C)(C)C)C)O)C
• InChI: InChI=1S/C17H26N4O2/c1-11-16(23)14(12(10-22)7-18-11)9-21(5)8-13-6-15(20-19-13)17(2,3)4/h6-7,22-23H,8-10H2,1-5H3,(H,19,20)
• InChIKey: DJHMPXAMSFILLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-({[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.22981
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.040648248
• LogD (pH = 7.4): 1.4118843
• Log P: 1.3885759
• 摩尔折射率: 92.3035 cm^3
• 极化性: 34.98883 Å^3
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.5
• LOG S: -1.79
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 6