2-methyl-4-(5-{[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)but-3-yn-2-ol

• ChemBase编号: 754885
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: n1c([nH]c2c1CN(Cc1sc(C#CC(O)(C)C)cc1)CC2)c1cnccc1
• Canonical SMILES: CC(C#Cc1ccc(s1)CN1CCc2c(C1)nc([nH]2)c1cccnc1)(O)C
• InChI: InChI=1S/C21H22N4OS/c1-21(2,26)9-7-16-5-6-17(27-16)13-25-11-8-18-19(14-25)24-20(23-18)15-4-3-10-22-12-15/h3-6,10,12,26H,8,11,13-14H2,1-2H3,(H,23,24)
• InChIKey: CWHWOOYJWKTOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(5-{[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(5-{[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)but-3-yn-2-ol
• 别名: 2-methyl-4-{5-[(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]-2-thienyl}but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 11.956975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.356534
• LogD (pH = 7.4): 2.5085824
• Log P: 2.5893703
• 摩尔折射率: 116.0669 cm^3
• 极化性: 41.563927 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.15
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5