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

• ChemBase ID: 649141
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: c1(nc(cc(=O)[nH]1)C1CC1)c1c(CN2CCCCCC2)cccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccccc1CN1CCCCCC1)C1CC1
• InChI: InChI=1S/C20H25N3O/c24-19-13-18(15-9-10-15)21-20(22-19)17-8-4-3-7-16(17)14-23-11-5-1-2-6-12-23/h3-4,7-8,13,15H,1-2,5-6,9-12,14H2,(H,21,22,24)
• InChIKey: QRTOORBTNHLNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.873655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14639966
• LogD (pH = 7.4): 1.2139449
• Log P: 2.4276817
• Molar Refractivity: 98.3184 cm^3
• Polarizability: 37.134792 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -4.15
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4