4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]thiomorpholine

• ChemBase ID: 621904
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: c12n(c(cc(n1)C(=O)N1CCSCC1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C13H17N5OS/c1-9(2)11-7-10(16-13-14-8-15-18(11)13)12(19)17-3-5-20-6-4-17/h7-9H,3-6H2,1-2H3
• InChIKey: MEOPLRNUCXGZNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]thiomorpholine
• IUPAC Traditional name: 4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}thiomorpholine
• Synonyms: 7-isopropyl-5-(4-thiomorpholinylcarbonyl)[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3446101
• LogD (pH = 7.4): 1.3446107
• Log P: 1.3446107
• Molar Refractivity: 91.6101 cm^3
• Polarizability: 29.544367 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.38
• LOG S: -2.31
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2