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

• ChemBase编号: 567504
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1Cc2n(nc(c2)C)CC1
• Canonical SMILES: Cc1nn2c(c1)CN(CC2)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H23N7/c1-12-9-14-11-24(7-8-25(14)22-12)18-15-10-19-23(2)17(15)20-16(21-18)13-5-3-4-6-13/h9-10,13H,3-8,11H2,1-2H3
• InChIKey: WDUXIPBDGGWKHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 6-cyclopentyl-1-methyl-4-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrazolo[3,4-d]pyrimidine
• 别名: 6-cyclopentyl-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): 2.7016678
• LogD (pH = 7.4): 2.7024891
• Log P: 2.7024996
• 摩尔折射率: 119.8897 cm^3
• 极化性: 36.36964 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: 0.73
• LOG S: -4.82
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 2