5-{8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase ID: 370184
• Molecular Formular: C15H16N6S2
• Molecular Mass: 344.45774
• Monoisotopic Mass: 344.08778654
• SMILES: c12c(sc3c2CCNC3)ncnc1N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C15H16N6S2/c16-15-20-9-2-4-21(6-11(9)23-15)13-12-8-1-3-17-5-10(8)22-14(12)19-7-18-13/h7,17H,1-6H2,(H2,16,20)
• InChIKey: BTRLQSJCKZQIGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC Traditional name: 5-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• Synonyms: 5-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.750538
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8831139
• LogD (pH = 7.4): 0.66111
• Log P: 2.1671417
• Molar Refractivity: 93.6094 cm^3
• Polarizability: 34.682564 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -1.9
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 1