[5-(1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-imidazol-2-yl)furan-2-yl]methanol

• ChemBase编号: 525399
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c1(c2oc(cc2)CO)n(ccn1)CCc1nc(sc1)c1ncccn1
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H15N5O2S/c23-10-13-2-3-14(24-13)16-20-7-9-22(16)8-4-12-11-25-17(21-12)15-18-5-1-6-19-15/h1-3,5-7,9,11,23H,4,8,10H2
• InChIKey: VJTUNZOPKPTRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-imidazol-2-yl)furan-2-yl]methanol
• IUPAC传统名: [5-(1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}imidazol-2-yl)furan-2-yl]methanol
• 别名: (5-{1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.705863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6643485
• LogD (pH = 7.4): 1.752485
• Log P: 1.7537534
• 摩尔折射率: 124.1344 cm^3
• 极化性: 35.512135 Å^3
• 极化表面积: 89.86 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: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.21
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 6