5-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-methylpyrimidine

• ChemBase ID: 670444
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cnc(nc2)C)CC1)C1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)C)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C19H26N6O/c1-14-20-10-17(11-21-14)19(26)24-8-6-15(7-9-24)12-25-13-18(22-23-25)16-4-2-3-5-16/h10-11,13,15-16H,2-9,12H2,1H3
• InChIKey: OEBCAHPFIZRZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-methylpyrimidine
• IUPAC Traditional name: 5-{4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-methylpyrimidine
• Synonyms: 5-({4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6556259
• LogD (pH = 7.4): 1.6556478
• Log P: 1.6556481
• Molar Refractivity: 111.0106 cm^3
• Polarizability: 37.331093 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.84
• LOG S: -2.5
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4