4-(5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 698957
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c12n(cnc2)CCN(C1)Cc1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(s1)CN1CCn2c(C1)cnc2)(O)C
• InChI: InChI=1S/C16H19N3OS/c1-16(2,20)6-5-14-3-4-15(21-14)11-18-7-8-19-12-17-9-13(19)10-18/h3-4,9,12,20H,7-8,10-11H2,1-2H3
• InChIKey: LJZAGRQEQAUJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-[5-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylmethyl)-2-thienyl]-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1193035
• LogD (pH = 7.4): 1.8816453
• Log P: 1.9417646
• 摩尔折射率: 83.1521 cm^3
• 极化性: 32.19692 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.51
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4