N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase ID: 521619
• Molecular Formular: C17H15N5O2S
• Molecular Mass: 353.3983
• Monoisotopic Mass: 353.09464575
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1cc(on1)c1occc1
• Canonical SMILES: C1NCc2c(C1)c1c(ncnc1s2)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C17H15N5O2S/c1-2-12(23-5-1)13-6-10(22-24-13)7-19-16-15-11-3-4-18-8-14(11)25-17(15)21-9-20-16/h1-2,5-6,9,18H,3-4,7-8H2,(H,19,20,21)
• InChIKey: DZUCQDIRPALTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• Synonyms: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.536644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1251857
• LogD (pH = 7.4): 0.3806836
• Log P: 1.8890983
• Molar Refractivity: 95.801 cm^3
• Polarizability: 36.69043 Å^3
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.08
• LOG S: -2.55
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 4