4,6-dimethyl-2-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 649163
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C18H24N4O2/c1-12-16(13(2)21-18(24)20-12)17(23)19-11-14-6-5-7-15(10-14)22-8-3-4-9-22/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,19,23)(H2,20,21,24)
• InChIKey: UXIPBCDEKLMTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-2-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 4,6-dimethyl-2-oxo-N-(3-pyrrolidin-1-ylbenzyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.726571
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6982453
• LogD (pH = 7.4): 0.79033774
• Log P: 0.79164976
• Molar Refractivity: 95.3533 cm^3
• Polarizability: 35.42205 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.69
• LOG S: -3.9
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4