1-(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 364802
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H25N5O3/c1-12-16(13(2)23-19(27)22-12)18(26)24-9-6-14(7-10-24)17(25)21-11-15-5-3-4-8-20-15/h3-5,8,12,14H,6-7,9-11H2,1-2H3,(H,21,25)(H2,22,23,27)
• InChIKey: GTJTYCCCVQDDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-[(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.721425
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1628557
• LogD (pH = 7.4): -1.1451052
• Log P: -1.144872
• Molar Refractivity: 100.7021 cm^3
• Polarizability: 38.313602 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.52
• LOG S: -1.47
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 4