6-butyl-2-{4-[(3-methylpiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 739757
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CC(CCC2)C)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCC(C1)C
• InChI: InChI=1S/C21H29N3O/c1-3-4-7-19-13-20(25)23-21(22-19)18-10-8-17(9-11-18)15-24-12-5-6-16(2)14-24/h8-11,13,16H,3-7,12,14-15H2,1-2H3,(H,22,23,25)
• InChIKey: DGHDQSCGOAHSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-2-{4-[(3-methylpiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-butyl-2-{4-[(3-methylpiperidin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• Synonyms: 6-butyl-2-{4-[(3-methylpiperidin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.830474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7795146
• LogD (pH = 7.4): 2.1773891
• Log P: 3.365509
• Molar Refractivity: 104.7216 cm^3
• Polarizability: 39.7136 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.44
• LOG S: -5.47
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6