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

• ChemBase ID: 663341
• Molecular Formular: C16H18N6S
• Molecular Mass: 326.41932
• Monoisotopic Mass: 326.13136561
• SMILES: c12c(sc3c2CCNC3)ncnc1NC(Cc1nccnc1)C
• Canonical SMILES: CC(Nc1ncnc2c1c1CCNCc1s2)Cc1cnccn1
• InChI: InChI=1S/C16H18N6S/c1-10(6-11-7-18-4-5-19-11)22-15-14-12-2-3-17-8-13(12)23-16(14)21-9-20-15/h4-5,7,9-10,17H,2-3,6,8H2,1H3,(H,20,21,22)
• InChIKey: OJWYLTUKRJMUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.439093
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8990526
• LogD (pH = 7.4): -0.39325267
• Log P: 1.1153226
• Molar Refractivity: 91.7588 cm^3
• Polarizability: 34.682568 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -1.53
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4