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

• ChemBase编号: 669698
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(n(Cc2cc(ncn2)O)ccn1)c1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1Cc1ncnc(c1)O)C
• InChI: InChI=1S/C15H17N5OS/c1-19(2)7-11-5-13(22-9-11)15-16-3-4-20(15)8-12-6-14(21)18-10-17-12/h3-6,9-10H,7-8H2,1-2H3,(H,17,18,21)
• InChIKey: WCRBTMNIEWNNMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.327492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9874982
• LogD (pH = 7.4): 0.9106346
• Log P: 1.9950938
• 摩尔折射率: 97.4928 cm^3
• 极化性: 33.30032 Å^3
• 极化表面积: 67.07 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: -0.7
• LOG S: -1.2
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5