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

• ChemBase ID: 822930
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H29N5O3/c1-13-11-16(24)22-18(21-13)20-7-6-19-17(25)14-3-2-8-23(12-14)15-4-9-26-10-5-15/h11,14-15H,2-10,12H2,1H3,(H,19,25)(H2,20,21,22,24)
• InChIKey: LOPBCRNSUGKUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• Synonyms: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.048193
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.1490397
• LogD (pH = 7.4): -3.1061041
• Log P: -1.5708112
• Molar Refractivity: 100.1836 cm^3
• Polarizability: 37.993134 Å^3
• Polar Surface Area: 95.06 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: 1.02
• LOG S: -2.72
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6