3-[5-(1-{6-[(propan-2-yl)amino]pyridin-3-yl}-1H-imidazol-2-yl)thiophen-2-yl]prop-2-yn-1-ol

• ChemBase编号: 364505
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(n(c2cnc(NC(C)C)cc2)ccn1)c1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1c1ccc(nc1)NC(C)C
• InChI: InChI=1S/C18H18N4OS/c1-13(2)21-17-8-5-14(12-20-17)22-10-9-19-18(22)16-7-6-15(24-16)4-3-11-23/h5-10,12-13,23H,11H2,1-2H3,(H,20,21)
• InChIKey: NFFPELJLUGXDQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-{6-[(propan-2-yl)amino]pyridin-3-yl}-1H-imidazol-2-yl)thiophen-2-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1-[6-(isopropylamino)pyridin-3-yl]imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-(5-{1-[6-(isopropylamino)pyridin-3-yl]-1H-imidazol-2-yl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.003919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0904536
• LogD (pH = 7.4): 2.9655778
• Log P: 3.0002084
• 摩尔折射率: 115.7476 cm^3
• 极化性: 37.15375 Å^3
• 极化表面积: 62.97 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: 3
• 质子供体: 2
• Log P: 3.86
• LOG S: -4.96
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6