N-cyclohexyl-2-cyclopropyl-6-oxo-N-(pyridin-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 829928
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(C(=O)N(Cc2ncccc2)C2CCCCC2)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C20H24N4O2/c25-19-17(12-22-18(23-19)14-9-10-14)20(26)24(16-7-2-1-3-8-16)13-15-6-4-5-11-21-15/h4-6,11-12,14,16H,1-3,7-10,13H2,(H,22,23,25)
• InChIKey: UXQXQQMCRFNZII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-cyclopropyl-6-oxo-N-(pyridin-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclohexyl-2-cyclopropyl-4-oxo-N-(pyridin-2-ylmethyl)-3H-pyrimidine-5-carboxamide
• Synonyms: N-cyclohexyl-2-cyclopropyl-6-oxo-N-(pyridin-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.3865 cm^3
• Polarizability: 37.773712 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.947003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8681077
• LogD (pH = 7.4): 1.8749306
• Log P: 1.885908

供应商提供(Chembridge)

• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -1.24