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

• ChemBase ID: 375435
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1cc(CN2CCCCCC2)ccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCCCCC1
• InChI: InChI=1S/C20H27N3O/c1-2-8-18-14-19(24)22-20(21-18)17-10-7-9-16(13-17)15-23-11-5-3-4-6-12-23/h7,9-10,13-14H,2-6,8,11-12,15H2,1H3,(H,21,22,24)
• InChIKey: VGNLMWZCIYBSMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.827237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44747213
• LogD (pH = 7.4): 1.9064506
• Log P: 3.080988
• Molar Refractivity: 100.25 cm^3
• Polarizability: 37.86873 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.95
• LOG S: -4.95
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5