4-[(3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)methyl]piperidine

• ChemBase ID: 745710
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1(C(=O)c2cc(CC3CCNCC3)ccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C23H30N4O/c1-23(2,3)22-25-13-19-14-27(15-20(19)26-22)21(28)18-6-4-5-17(12-18)11-16-7-9-24-10-8-16/h4-6,12-13,16,24H,7-11,14-15H2,1-3H3
• InChIKey: DKSOWMDZSBUGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)methyl]piperidine
• IUPAC Traditional name: 4-[(3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)methyl]piperidine
• Synonyms: 2-tert-butyl-6-[3-(4-piperidinylmethyl)benzoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34528756
• LogD (pH = 7.4): 0.88657355
• Log P: 3.700468
• Molar Refractivity: 112.5879 cm^3
• Polarizability: 42.97252 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.23
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4