N-{[2-(1H-pyrazol-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: 570645
• Molecular Formular: C19H18N6S
• Molecular Mass: 362.45142
• Monoisotopic Mass: 362.13136561
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1c(n2nccc2)cccc1
• Canonical SMILES: c1ccc(c(c1)CNc1ncnc2c1c1CCNCc1s2)n1cccn1
• InChI: InChI=1S/C19H18N6S/c1-2-5-15(25-9-3-7-24-25)13(4-1)10-21-18-17-14-6-8-20-11-16(14)26-19(17)23-12-22-18/h1-5,7,9,12,20H,6,8,10-11H2,(H,21,22,23)
• InChIKey: OZBZRFLSFCSDRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-pyrazol-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-(pyrazol-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-pyrazol-1-yl)benzyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.592722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11295463
• LogD (pH = 7.4): 1.3929267
• Log P: 2.9014263
• Molar Refractivity: 105.8383 cm^3
• Polarizability: 39.94098 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: 2.67
• LOG S: -3.12
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4