N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 589884
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: C(=O)(c1cncnc1)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cncnc1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C16H18N4O/c21-16(14-10-17-12-18-11-14)19-9-13-4-3-5-15(8-13)20-6-1-2-7-20/h3-5,8,10-12H,1-2,6-7,9H2,(H,19,21)
• InChIKey: JQEGUAYUZDXXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• Synonyms: N-[3-(1-pyrrolidinyl)benzyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.831907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2689608
• LogD (pH = 7.4): 1.3610547
• Log P: 1.3623662
• Molar Refractivity: 83.2796 cm^3
• Polarizability: 30.58454 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.87
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4