6-cyclopentyl-1-methyl-4-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 366396
• Molecular Formular: C18H24N8
• Molecular Mass: 352.43676
• Monoisotopic Mass: 352.21239281
• SMILES: c12c(nc(nc1N1CCc3n(c(nn3)C)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: Cc1nnc2n1CCN(CC2)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H24N8/c1-12-22-23-15-7-8-25(9-10-26(12)15)18-14-11-19-24(2)17(14)20-16(21-18)13-5-3-4-6-13/h11,13H,3-10H2,1-2H3
• InChIKey: VCSGYDSNLSANGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-1-methyl-4-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 6-cyclopentyl-1-methyl-4-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrazolo[3,4-d]pyrimidine
• Synonyms: 7-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.782219
• LogD (pH = 7.4): 1.8456993
• Log P: 1.8465673
• Molar Refractivity: 113.0521 cm^3
• Polarizability: 37.276882 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.15
• LOG S: -2.95
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 2