N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-cyclopentyl-N-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 583655
• Molecular Formular: C20H30N6
• Molecular Mass: 354.4924
• Monoisotopic Mass: 354.25319499
• SMILES: n1c(c2c(nc1C1CCCC1)CNC2)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)C1CCCC1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C20H30N6/c1-20(2,3)17-9-14(24-25-17)12-26(4)19-15-10-21-11-16(15)22-18(23-19)13-7-5-6-8-13/h9,13,21H,5-8,10-12H2,1-4H3,(H,24,25)
• InChIKey: VQRBSSMEKAULPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-cyclopentyl-N-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-cyclopentyl-N-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-cyclopentyl-N-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.414492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3733673
• LogD (pH = 7.4): 3.9641285
• Log P: 4.264783
• Molar Refractivity: 106.4418 cm^3
• Polarizability: 39.91646 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.83
• LOG S: -3.19
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5