N-[(1-benzylpiperidin-4-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 585909
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(C(=O)NCC2CCN(Cc3ccccc3)CC2)cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-20-19-22-12-17(13-23-19)18(25)21-11-15-7-9-24(10-8-15)14-16-5-3-2-4-6-16/h2-6,12-13,15H,7-11,14H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: HMDRADILBWOOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpiperidin-4-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1-benzylpiperidin-4-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: N-[(1-benzylpiperidin-4-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.727932
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7606955
• LogD (pH = 7.4): -0.21670164
• Log P: 1.4874959
• Molar Refractivity: 101.7189 cm^3
• Polarizability: 37.635574 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.67
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6