6-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase ID: 532509
• Molecular Formular: C13H20N8OS
• Molecular Mass: 336.4159
• Monoisotopic Mass: 336.1480783
• SMILES: c1(nc(cc(n1)C)NCCSc1n(nnn1)C)N1CCOCC1
• Canonical SMILES: Cc1cc(NCCSc2nnnn2C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C13H20N8OS/c1-10-9-11(14-3-8-23-13-17-18-19-20(13)2)16-12(15-10)21-4-6-22-7-5-21/h9H,3-8H2,1-2H3,(H,14,15,16)
• InChIKey: QBXWERACCPJUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(morpholin-4-yl)pyrimidin-4-amine
• Synonyms: 6-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-morpholin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.70588124
• LogD (pH = 7.4): 0.5747343
• Log P: 1.0506392
• Molar Refractivity: 105.2712 cm^3
• Polarizability: 33.176964 Å^3
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.78
• LOG S: -3.17
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 6