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

• ChemBase ID: 847185
• Molecular Formular: C18H21N5S
• Molecular Mass: 339.45784
• Monoisotopic Mass: 339.1517667
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCCCc1ncccc1
• Canonical SMILES: C(CCc1ccccn1)CNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H21N5S/c1-3-8-20-13(5-1)6-2-4-9-21-17-16-14-7-10-19-11-15(14)24-18(16)23-12-22-17/h1,3,5,8,12,19H,2,4,6-7,9-11H2,(H,21,22,23)
• InChIKey: GIUYODFLLSWXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.525223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6974697
• LogD (pH = 7.4): 1.13424
• Log P: 2.6496499
• Molar Refractivity: 98.8529 cm^3
• Polarizability: 37.41424 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.68
• LOG S: -1.65
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6