N,N,6-trimethyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase ID: 766350
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(C)C
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N(C)C)cccc3
• InChI: InChI=1S/C15H17N3O/c1-10-16-13-9-19-14-7-5-4-6-11(14)8-12(13)15(17-10)18(2)3/h4-7H,8-9H2,1-3H3
• InChIKey: MPDWNHBFHYRZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1130662
• LogD (pH = 7.4): 3.1803799
• Log P: 3.1813097
• Molar Refractivity: 76.3216 cm^3
• Polarizability: 28.261683 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -4.33
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1