6-methyl-4-[4-(pyridin-3-yl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase ID: 666382
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(CC1)c1cnccc1
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N1CCN(CC1)c1cccnc1)cccc3
• InChI: InChI=1S/C22H23N5O/c1-16-24-20-15-28-21-7-3-2-5-17(21)13-19(20)22(25-16)27-11-9-26(10-12-27)18-6-4-8-23-14-18/h2-8,14H,9-13,15H2,1H3
• InChIKey: SNRMJWVQYZZCLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-[4-(pyridin-3-yl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC Traditional name: 6-methyl-4-[4-(pyridin-3-yl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• Synonyms: 2-methyl-4-(4-pyridin-3-ylpiperazin-1-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4225316
• LogD (pH = 7.4): 3.7646108
• Log P: 3.7711487
• Molar Refractivity: 110.7133 cm^3
• Polarizability: 41.052883 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.48
• LOG S: -5.15
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 2