N-(1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 386265
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C15H18N4O2S/c1-15(2,17-13(20)12-4-3-7-22-12)14(21)18-5-6-19-10-16-8-11(19)9-18/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,17,20)
• InChIKey: AWACLFAULDAPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-1,1-dimethyl-2-oxoethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.324637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1853995
• LogD (pH = 7.4): 0.62670773
• Log P: 0.65852183
• 摩尔折射率: 84.203 cm^3
• 极化性: 31.671383 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.05
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3