N-methyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidine-2-carboxamide

• ChemBase ID: 828929
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: c1(ncc(CN2C(C(=O)NC)CCCC2)cn1)N1CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C16H25N5O/c1-17-15(22)14-6-2-3-9-21(14)12-13-10-18-16(19-11-13)20-7-4-5-8-20/h10-11,14H,2-9,12H2,1H3,(H,17,22)
• InChIKey: DQGQCZFIQAUQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidine-2-carboxamide
• IUPAC Traditional name: N-methyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidine-2-carboxamide
• Synonyms: N-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.994529
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10615647
• LogD (pH = 7.4): 1.0577236
• Log P: 1.1407988
• Molar Refractivity: 87.8714 cm^3
• Polarizability: 33.054783 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -1.79
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4