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

• ChemBase ID: 691923
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: N1(C(=O)CCn2cnc3c2cccc3)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CCn1cnc2c1cccc2
• InChI: InChI=1S/C20H23N5O/c1-20(2,3)19-21-10-14-11-25(12-16(14)23-19)18(26)8-9-24-13-22-15-6-4-5-7-17(15)24/h4-7,10,13H,8-9,11-12H2,1-3H3
• InChIKey: HOAQVZRFYYCLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5853097
• LogD (pH = 7.4): 2.8927853
• Log P: 2.8992362
• Molar Refractivity: 99.9009 cm^3
• Polarizability: 39.421146 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -3.12
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4