6-{[3-(methylsulfanyl)propyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase ID: 449378
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCCSC
• Canonical SMILES: CSCCCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C16H19N3O2S/c1-22-8-4-7-17-16-18-13-10-21-14-6-3-2-5-11(14)9-12(13)15(20)19-16/h2-3,5-6H,4,7-10H2,1H3,(H2,17,18,19,20)
• InChIKey: AKAHSVSAJGENBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.021346
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9531945
• LogD (pH = 7.4): 1.9807197
• Log P: 1.9903746
• Molar Refractivity: 89.3782 cm^3
• Polarizability: 33.854744 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -3.65
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5