6-(cyclopentylamino)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase ID: 410378
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NC1CCCC1
• Canonical SMILES: O=c1[nH]c(NC2CCCC2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H19N3O2/c21-16-13-9-11-5-1-4-8-15(11)22-10-14(13)19-17(20-16)18-12-6-2-3-7-12/h1,4-5,8,12H,2-3,6-7,9-10H2,(H2,18,19,20,21)
• InChIKey: WZBTUFQCCKEEMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopentylamino)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC Traditional name: 6-(cyclopentylamino)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• Synonyms: 2-(cyclopentylamino)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.014904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2879634
• LogD (pH = 7.4): 2.3268578
• Log P: 2.3368402
• Molar Refractivity: 83.9541 cm^3
• Polarizability: 31.906075 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -3.83
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2