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

• ChemBase ID: 510721
• Molecular Formular: C16H19N5S2
• Molecular Mass: 345.48556
• Monoisotopic Mass: 345.10818763
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNc1ncnc2c1c1CCNCc1s2)C
• InChI: InChI=1S/C16H19N5S2/c1-3-11-13(22-9(2)21-11)7-18-15-14-10-4-5-17-6-12(10)23-16(14)20-8-19-15/h8,17H,3-7H2,1-2H3,(H,18,19,20)
• InChIKey: IJSOTCTWOGECGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-2-methyl-1,3-thiazol-5-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-[(4-ethyl-2-methyl-1,3-thiazol-5-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-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.023024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.45386052
• LogD (pH = 7.4): 1.0533377
• Log P: 2.5618107
• Molar Refractivity: 96.1282 cm^3
• Polarizability: 36.0125 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -2.79
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4