(2S)-1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 727544
• Molecular Formular: C14H19N7O
• Molecular Mass: 301.34696
• Monoisotopic Mass: 301.16510826
• SMILES: N1(C(=O)[C@@H](n2nnnc2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: C[C@@H](C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)n1cnnn1
• InChI: InChI=1S/C14H19N7O/c1-9(21-8-16-18-19-21)12(22)20-6-10-5-15-13(14(2,3)4)17-11(10)7-20/h5,8-9H,6-7H2,1-4H3/t9-/m0/s1
• InChIKey: ZTOBTILUPBVFLH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: (2S)-1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 2-tert-butyl-6-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.014399
• LogD (pH = 7.4): 1.0144346
• Log P: 1.014435
• Molar Refractivity: 93.3648 cm^3
• Polarizability: 30.227896 Å^3
• Polar Surface Area: 89.69 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: -0.14
• LOG S: -2.59
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 3