2-methoxy-5-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase ID: 525774
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c1([nH]ncc1)C1CN(Cc2cnc(nc2)OC)CCC1
• Canonical SMILES: COc1ncc(cn1)CN1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C14H19N5O/c1-20-14-15-7-11(8-16-14)9-19-6-2-3-12(10-19)13-4-5-17-18-13/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,17,18)
• InChIKey: LQQOPQPSZVNYFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-methoxy-5-{[3-(2H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• Synonyms: 2-methoxy-5-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3654995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.459337
• LogD (pH = 7.4): 0.3003047
• Log P: 0.9712243
• Molar Refractivity: 78.0029 cm^3
• Polarizability: 29.237326 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.35
• LOG S: -1.79
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4