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

• ChemBase ID: 828013
• Molecular Formular: C19H18N6S
• Molecular Mass: 362.45142
• Monoisotopic Mass: 362.13136561
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1c(n2cncc2)cccc1
• Canonical SMILES: c1ccc(c(c1)CNc1ncnc2c1c1CCNCc1s2)n1cncc1
• InChI: InChI=1S/C19H18N6S/c1-2-4-15(25-8-7-21-12-25)13(3-1)9-22-18-17-14-5-6-20-10-16(14)26-19(17)24-11-23-18/h1-4,7-8,11-12,20H,5-6,9-10H2,(H,22,23,24)
• InChIKey: PCWSVONOTOHCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.596235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9103676
• LogD (pH = 7.4): 1.0379001
• Log P: 2.5787723
• Molar Refractivity: 115.425 cm^3
• Polarizability: 39.949673 Å^3
• Polar Surface Area: 67.66 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: 2.36
• LOG S: -2.85
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4