3-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 744989
• Molecular Formular: C16H20N4S
• Molecular Mass: 300.4218
• Monoisotopic Mass: 300.14086766
• SMILES: c12c(N3C(C=CC3)CCC)ncnc1sc1c2CCNC1
• Canonical SMILES: CCCC1C=CCN1c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C16H20N4S/c1-2-4-11-5-3-8-20(11)15-14-12-6-7-17-9-13(12)21-16(14)19-10-18-15/h3,5,10-11,17H,2,4,6-9H2,1H3
• InChIKey: FRYJIGSIPBZMJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-(2-propyl-2,5-dihydropyrrol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 4-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4530047
• LogD (pH = 7.4): 1.9607954
• Log P: 3.4657574
• Molar Refractivity: 88.9922 cm^3
• Polarizability: 33.349022 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -3.1
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3