6-cyclopropyl-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 858459
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: n1c([nH]c(=O)cc1C1CC1)c1ccc(CN2CCCOCC2)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C1CC1)c1ccc(cc1)CN1CCOCCC1
• InChI: InChI=1S/C19H23N3O2/c23-18-12-17(15-6-7-15)20-19(21-18)16-4-2-14(3-5-16)13-22-8-1-10-24-11-9-22/h2-5,12,15H,1,6-11,13H2,(H,20,21,23)
• InChIKey: UOTQHHLBBYJMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-cyclopropyl-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-cyclopropyl-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.138673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9688429
• LogD (pH = 7.4): 0.7949575
• Log P: 1.4499366
• Molar Refractivity: 95.5153 cm^3
• Polarizability: 35.975735 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -2.85
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4