2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-ol

• ChemBase编号: 324893
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12OC(C(=O)N3Cc4n(cnc4)CC3)(CCc1c(c(c(c2C)C)O)C)C
• Canonical SMILES: Cc1c2OC(C)(CCc2c(c(c1C)O)C)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C20H25N3O3/c1-12-13(2)18-16(14(3)17(12)24)5-6-20(4,26-18)19(25)22-7-8-23-11-21-9-15(23)10-22/h9,11,24H,5-8,10H2,1-4H3
• InChIKey: MTSCBBRPHNHBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-ol
• IUPAC传统名: 2-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-ol
• 别名: 2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-2,5,7,8-tetramethylchroman-6-ol

理论计算性质

JChem

• Acid pKa: 10.650992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4048767
• LogD (pH = 7.4): 2.845945
• Log P: 2.878001
• 摩尔折射率: 100.0677 cm^3
• 极化性: 37.802032 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.56
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 1