1-methyl-6-(pyridin-3-yl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 684354
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: c12nc(nc(c1cnn2C)NCC1(N2CCCC2)CCCC1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC1(CCCC1)N1CCCC1)c1cccnc1
• InChI: InChI=1S/C21H27N7/c1-27-20-17(14-24-27)19(25-18(26-20)16-7-6-10-22-13-16)23-15-21(8-2-3-9-21)28-11-4-5-12-28/h6-7,10,13-14H,2-5,8-9,11-12,15H2,1H3,(H,23,25,26)
• InChIKey: MRLCDAAQYVILRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-(pyridin-3-yl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methyl-6-(pyridin-3-yl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-methyl-6-(3-pyridinyl)-N-{[1-(1-pyrrolidinyl)cyclopentyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.000017
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0020639
• LogD (pH = 7.4): -0.008840931
• Log P: 2.5965674
• Molar Refractivity: 133.5304 cm^3
• Polarizability: 42.963837 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -2.58
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5