N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase ID: 831589
• Molecular Formular: C16H17N7OS
• Molecular Mass: 355.41748
• Monoisotopic Mass: 355.1215292
• SMILES: c1(n(nnn1)C)SCCNc1c2Cc3c(OCc2ncn1)cccc3
• Canonical SMILES: Cn1nnnc1SCCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H17N7OS/c1-23-16(20-21-22-23)25-7-6-17-15-12-8-11-4-2-3-5-14(11)24-9-13(12)18-10-19-15/h2-5,10H,6-9H2,1H3,(H,17,18,19)
• InChIKey: ISFYCWATLOTSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-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-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-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-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.421263
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1095788
• LogD (pH = 7.4): 2.1176577
• Log P: 2.1177616
• Molar Refractivity: 111.4634 cm^3
• Polarizability: 36.032494 Å^3
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.24
• LOG S: -4.81
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 5