6-tert-butyl-1-methyl-4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 333485
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1C(c2n(ccc2)CC1)C
• Canonical SMILES: CC1c2cccn2CCN1c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H24N6/c1-12-14-7-6-8-23(14)9-10-24(12)16-13-11-19-22(5)15(13)20-17(21-16)18(2,3)4/h6-8,11-12H,9-10H2,1-5H3
• InChIKey: GZMURJRBCCCMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 6-tert-butyl-1-methyl-4-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}pyrazolo[3,4-d]pyrimidine
• 别名: 6-tert-butyl-1-methyl-4-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0488424
• LogD (pH = 7.4): 4.0488973
• Log P: 4.0488977
• 摩尔折射率: 107.5703 cm^3
• 极化性: 36.231262 Å^3
• 极化表面积: 51.77 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.75
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 2