6-[2-(2-{4-[(dimethylamino)methyl]thiophen-2-yl}-1H-imidazol-1-yl)ethyl]pyrimidin-4-ol

• ChemBase编号: 500720
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(c2scc(c2)CN(C)C)n(ccn1)CCc1cc(ncn1)O
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1CCc1ncnc(c1)O)C
• InChI: InChI=1S/C16H19N5OS/c1-20(2)9-12-7-14(23-10-12)16-17-4-6-21(16)5-3-13-8-15(22)19-11-18-13/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,18,19,22)
• InChIKey: HQDMGOFJXHWHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2-{4-[(dimethylamino)methyl]thiophen-2-yl}-1H-imidazol-1-yl)ethyl]pyrimidin-4-ol
• IUPAC传统名: 6-[2-(2-{4-[(dimethylamino)methyl]thiophen-2-yl}imidazol-1-yl)ethyl]pyrimidin-4-ol
• 别名: 6-[2-(2-{4-[(dimethylamino)methyl]-2-thienyl}-1H-imidazol-1-yl)ethyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.423431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76389706
• LogD (pH = 7.4): 1.145896
• Log P: 2.2321064
• 摩尔折射率: 102.1922 cm^3
• 极化性: 35.062477 Å^3
• 极化表面积: 67.07 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: 1
• Log P: -0.29
• LOG S: -1.66
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6