N-[(1-ethyl-1H-pyrazol-4-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: 476400
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H19N5O/c1-2-23-10-13(9-22-23)8-19-18-15-7-14-5-3-4-6-17(14)24-11-16(15)20-12-21-18/h3-6,9-10,12H,2,7-8,11H2,1H3,(H,19,20,21)
• InChIKey: OINBFIIYMXDUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-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-[(1-ethylpyrazol-4-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-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.499748
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3852518
• LogD (pH = 7.4): 2.3928366
• Log P: 2.392934
• Molar Refractivity: 105.727 cm^3
• Polarizability: 34.65929 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -4.55
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4