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 ID: 567504
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 6-cyclopentyl-1-methyl-4-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrazolo[3,4-d]pyrimidine
• Synonyms: 6-cyclopentyl-1-methyl-4-(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7016678
• LogD (pH = 7.4): 2.7024891
• Log P: 2.7024996
• Molar Refractivity: 119.8897 cm^3
• Polarizability: 36.36964 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.73
• LOG S: -4.82
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 2