1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-amine

• ChemBase ID: 538638
• Molecular Formular: C17H27N7
• Molecular Mass: 329.44318
• Monoisotopic Mass: 329.2327939
• SMILES: c1(nc(ncc1CC)C)N1CCC(CC1)NCCCn1ncnc1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCCCn1cncn1)C
• InChI: InChI=1S/C17H27N7/c1-3-15-11-20-14(2)22-17(15)23-9-5-16(6-10-23)19-7-4-8-24-13-18-12-21-24/h11-13,16,19H,3-10H2,1-2H3
• InChIKey: LJHZJVHTLCMUSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-amine
• IUPAC Traditional name: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine
• Synonyms: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.618141
• LogD (pH = 7.4): -1.4920022
• Log P: 1.3843815
• Molar Refractivity: 108.9193 cm^3
• Polarizability: 36.01841 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -1.09
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 7