2-cyclopropyl-6-oxo-N,N-bis(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 833580
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C20H19N5O2/c26-19-17(11-23-18(24-19)16-5-6-16)20(27)25(12-14-3-1-7-21-9-14)13-15-4-2-8-22-10-15/h1-4,7-11,16H,5-6,12-13H2,(H,23,24,26)
• InChIKey: DZAMKKFWKARMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.3502 cm^3
• Polarizability: 37.98912 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.947061
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36732545
• LogD (pH = 7.4): 0.49919754
• Log P: 0.5119662

供应商提供(Chembridge)

• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: -0.87
• LOG S: -1.1