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

• ChemBase ID: 335971
• Molecular Formular: C18H18N4S
• Molecular Mass: 322.42732
• Monoisotopic Mass: 322.1252176
• SMILES: c12c(sc3c2CCNC3)ncnc1NC1c2c(CC1)cccc2
• Canonical SMILES: C1NCc2c(C1)c1c(ncnc1s2)NC1CCc2c1cccc2
• InChI: InChI=1S/C18H18N4S/c1-2-4-12-11(3-1)5-6-14(12)22-17-16-13-7-8-19-9-15(13)23-18(16)21-10-20-17/h1-4,10,14,19H,5-9H2,(H,20,21,22)
• InChIKey: AGWKRURQUJMFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.903196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34563318
• LogD (pH = 7.4): 1.8516072
• Log P: 3.359832
• Molar Refractivity: 95.0574 cm^3
• Polarizability: 35.73961 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -3.13
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 2