N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 647074
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(c2n(nc1)cccn2)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C20H23N5O2/c1-27-17-7-2-5-15(11-17)13-24-9-3-6-16(14-24)23-20(26)18-12-22-25-10-4-8-21-19(18)25/h2,4-5,7-8,10-12,16H,3,6,9,13-14H2,1H3,(H,23,26)
• InChIKey: WASPFZPKXOJOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[1-(3-methoxybenzyl)-3-piperidinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.88389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2847559
• LogD (pH = 7.4): 1.3809748
• Log P: 1.7782999
• Molar Refractivity: 114.0548 cm^3
• Polarizability: 39.189228 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -3.69
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5