2-(2-methylpropyl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 703638
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C16H17N7O/c1-10(2)5-14-17-7-12-8-22(9-13(12)18-14)16(24)11-3-4-23-15(6-11)19-20-21-23/h3-4,6-7,10H,5,8-9H2,1-2H3
• InChIKey: ROMJADFGZOQOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 2-(2-methylpropyl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 7-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7753727
• LogD (pH = 7.4): 1.7754394
• Log P: 1.7754402
• Molar Refractivity: 100.7328 cm^3
• Polarizability: 32.45984 Å^3
• Polar Surface Area: 89.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.94
• LOG S: -2.06
• Polar Surface Area: 89.17 Å^2
• Rotatable Bonds: 3