N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase ID: 665800
• Molecular Formular: C19H32N6O2
• Molecular Mass: 376.49638
• Monoisotopic Mass: 376.25867429
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H32N6O2/c1-14-12-17(26)23-19(22-14)21-8-7-20-18(27)15-4-3-9-25(13-15)16-5-10-24(2)11-6-16/h12,15-16H,3-11,13H2,1-2H3,(H,20,27)(H2,21,22,23,26)
• InChIKey: YMEGYRGCVIUYBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• Synonyms: 1'-methyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.077249
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.751237
• LogD (pH = 7.4): -3.3986535
• Log P: -1.6059808
• Molar Refractivity: 107.1592 cm^3
• Polarizability: 40.643112 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.24
• LOG S: -3.05
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 6