1-methyl-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 451586
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1Cc2n(nc(c2)C)CC1
• Canonical SMILES: Cc1nn2c(c1)CN(CC2)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C16H21N7/c1-10(2)14-18-15-13(8-17-21(15)4)16(19-14)22-5-6-23-12(9-22)7-11(3)20-23/h7-8,10H,5-6,9H2,1-4H3
• InChIKey: XJFFSFPMQNKOTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 6-isopropyl-1-methyl-4-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrazolo[3,4-d]pyrimidine
• 别名: 6-isopropyl-1-methyl-4-(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.331612
• LogD (pH = 7.4): 2.332445
• Log P: 2.3324556
• 摩尔折射率: 112.4899 cm^3
• 极化性: 33.416176 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.88
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 2