N-(1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}cyclohexyl)-3,4-dimethylaniline

• ChemBase编号: 485882
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)C2(Nc3cc(c(cc3)C)C)CCCCC2)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(C1(CCCCC1)Nc1ccc(c(c1)C)C)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C21H28N4O/c1-16-6-7-18(12-17(16)2)23-21(8-4-3-5-9-21)20(26)24-10-11-25-15-22-13-19(25)14-24/h6-7,12-13,15,23H,3-5,8-11,14H2,1-2H3
• InChIKey: YOONYJHZLIRATA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}cyclohexyl)-3,4-dimethylaniline
• IUPAC传统名: N-(1-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}cyclohexyl)-3,4-dimethylaniline
• 别名: N-[1-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)cyclohexyl]-3,4-dimethylaniline

理论计算性质

JChem

• Acid pKa: 16.23399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.722172
• LogD (pH = 7.4): 3.164999
• Log P: 3.1968327
• 摩尔折射率: 105.461 cm^3
• 极化性: 39.567554 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3