1-[(4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)methyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 837685
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H21N7O/c1-19(2,3)18-20-8-15-10-25(11-16(15)22-18)17(27)14-6-4-13(5-7-14)9-26-12-21-23-24-26/h4-8,12H,9-11H2,1-3H3
• InChIKey: ULTMKIKJRHFUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)methyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-[(4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)methyl]-1,2,3,4-tetrazole
• Synonyms: 2-tert-butyl-6-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2611501
• LogD (pH = 7.4): 2.2611856
• Log P: 2.2611861
• Molar Refractivity: 114.6551 cm^3
• Polarizability: 37.642467 Å^3
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.07
• LOG S: -3.1
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 4