1-{2-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamido]ethyl}piperidine-3-carboxamide

• ChemBase ID: 859277
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H27N5O3/c1-12-10-13(2)22(17(25)20-12)8-5-15(23)19-6-9-21-7-3-4-14(11-21)16(18)24/h10,14H,3-9,11H2,1-2H3,(H2,18,24)(H,19,23)
• InChIKey: UYFZWMRLHMKOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamido]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamido]ethyl}piperidine-3-carboxamide
• Synonyms: 1-(2-{[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]amino}ethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 108.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.619049
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.1976457
• LogD (pH = 7.4): -2.4344404
• Log P: -1.392133
• Molar Refractivity: 95.8432 cm^3
• Polarizability: 36.26492 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: -0.26
• LOG S: -2.83