N,6-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase ID: 445234
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(Cc1nc(on1)CCC)C
• Canonical SMILES: CCCc1onc(n1)CN(c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C20H23N5O2/c1-4-7-19-23-18(24-27-19)11-25(3)20-15-10-14-8-5-6-9-17(14)26-12-16(15)21-13(2)22-20/h5-6,8-9H,4,7,10-12H2,1-3H3
• InChIKey: XUVZHYNRKXAZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC Traditional name: N,6-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• Synonyms: N,2-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4245763
• LogD (pH = 7.4): 4.479383
• Log P: 4.480129
• Molar Refractivity: 104.7296 cm^3
• Polarizability: 38.426075 Å^3
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.84
• LOG S: -5.4
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 5