1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methylpiperidine-3-carboxamide

• ChemBase ID: 752924
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: C1(C(=O)N)(CN(Cc2cnc(nc2)NCc2ccccc2)CCC1)C
• Canonical SMILES: NC(=O)C1(C)CCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-19(17(20)25)8-5-9-24(14-19)13-16-11-22-18(23-12-16)21-10-15-6-3-2-4-7-15/h2-4,6-7,11-12H,5,8-10,13-14H2,1H3,(H2,20,25)(H,21,22,23)
• InChIKey: YBSFHCJFFNXUER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methylpiperidine-3-carboxamide
• Synonyms: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.589371
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.96483743
• LogD (pH = 7.4): 0.79774934
• Log P: 1.8452593
• Molar Refractivity: 100.5685 cm^3
• Polarizability: 37.84641 Å^3
• Polar Surface Area: 84.14 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: 1.21
• LOG S: -2.71
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6