2-cyclopropyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 779532
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H21N3O3/c23-18(15-11-20-17(13-5-6-13)22-19(15)24)21-10-12-7-8-25-16-4-2-1-3-14(16)9-12/h1-4,11-13H,5-10H2,(H,21,23)(H,20,22,24)
• InChIKey: WASGVLCABLRARG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.948182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4660221
• LogD (pH = 7.4): 1.4554392
• Log P: 1.4661604
• Molar Refractivity: 92.7139 cm^3
• Polarizability: 35.674904 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.68
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 4