6-amino-2-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol

• ChemBase ID: 593690
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n1nc(cn1CCc1nc(cc(n1)O)N)CC(c1ccccc1)C
• Canonical SMILES: Nc1nc(CCn2nnc(c2)CC(c2ccccc2)C)nc(c1)O
• InChI: InChI=1S/C17H20N6O/c1-12(13-5-3-2-4-6-13)9-14-11-23(22-21-14)8-7-16-19-15(18)10-17(24)20-16/h2-6,10-12H,7-9H2,1H3,(H3,18,19,20,24)
• InChIKey: SXUIVWORIMJPNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol
• IUPAC Traditional name: 6-amino-2-{2-[4-(2-phenylpropyl)-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol
• Synonyms: 6-amino-2-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.346967
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.196434
• LogD (pH = 7.4): 3.1966884
• Log P: 3.1966965
• Molar Refractivity: 104.5767 cm^3
• Polarizability: 34.30653 Å^3
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.81
• LOG S: -3.11
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 6