N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase ID: 356226
• Molecular Formular: C17H15N7S2
• Molecular Mass: 381.4779
• Monoisotopic Mass: 381.08303552
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: c1cnc(nc1)c1scc(n1)CNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C17H15N7S2/c1-3-19-15(20-4-1)17-24-10(8-25-17)6-21-14-13-11-2-5-18-7-12(11)26-16(13)23-9-22-14/h1,3-4,8-9,18H,2,5-7H2,(H,21,22,23)
• InChIKey: NEHMKRKOCLLUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.62064
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7113489
• LogD (pH = 7.4): 0.86315465
• Log P: 2.3735485
• Molar Refractivity: 124.2036 cm^3
• Polarizability: 38.51433 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.9
• LOG S: -1.74
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 4