5-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]pyrimidine

• ChemBase ID: 864389
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)c2cncnc2)CC1
• Canonical SMILES: O=C(c1cncnc1)N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C16H22N6O/c1-16(2,3)14-10-22(20-19-14)13-4-6-21(7-5-13)15(23)12-8-17-11-18-9-12/h8-11,13H,4-7H2,1-3H3
• InChIKey: HPCSMPLXZBGBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]pyrimidine
• IUPAC Traditional name: 5-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidine-1-carbonyl]pyrimidine
• Synonyms: 5-{[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1354961
• LogD (pH = 7.4): 1.1355011
• Log P: 1.1355011
• Molar Refractivity: 98.6694 cm^3
• Polarizability: 32.69701 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.51
• LOG S: -2.37
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3