N-(2-tert-butyl-6-methylphenyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carboxamide

• ChemBase编号: 766898
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(N1Cc2n(cnc2)CC1)Nc1c(C(C)(C)C)cccc1C
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)Nc1c(C)cccc1C(C)(C)C
• InChI: InChI=1S/C18H24N4O/c1-13-6-5-7-15(18(2,3)4)16(13)20-17(23)21-8-9-22-12-19-10-14(22)11-21/h5-7,10,12H,8-9,11H2,1-4H3,(H,20,23)
• InChIKey: UWSJGIPXLYAEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-6-methylphenyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carboxamide
• IUPAC传统名: N-(2-tert-butyl-6-methylphenyl)-5H,6H,8H-imidazo[1,5-a]pyrazine-7-carboxamide
• 别名: N-(2-tert-butyl-6-methylphenyl)-5,6-dihydroimidazo[1,5-a]pyrazine-7(8H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.530972
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4883618
• LogD (pH = 7.4): 2.9296103
• Log P: 2.9613957
• 摩尔折射率: 93.4708 cm^3
• 极化性: 34.752888 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.37
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2