N-(2-phenoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase ID: 541864
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C17H18N4OS/c1-2-4-12(5-3-1)22-9-8-19-16-15-13-6-7-18-10-14(13)23-17(15)21-11-20-16/h1-5,11,18H,6-10H2,(H,19,20,21)
• InChIKey: GXGYEWAXLANQAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenoxyethyl)-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-phenoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• Synonyms: N-(2-phenoxyethyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.866928
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27926204
• LogD (pH = 7.4): 1.2264161
• Log P: 2.7351844
• Molar Refractivity: 93.4162 cm^3
• Polarizability: 35.383083 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -3.1
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5