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

• ChemBase ID: 552735
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1c(CN2C(C)CCCC2)cccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCCC1C
• InChI: InChI=1S/C21H29N3O/c1-3-4-11-18-14-20(25)23-21(22-18)19-12-6-5-10-17(19)15-24-13-8-7-9-16(24)2/h5-6,10,12,14,16H,3-4,7-9,11,13,15H2,1-2H3,(H,22,23,25)
• InChIKey: DHVUPOZBXXEUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.806294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8782135
• LogD (pH = 7.4): 2.3590682
• Log P: 3.517351
• Molar Refractivity: 104.6688 cm^3
• Polarizability: 39.71398 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: 4.14
• LOG S: -5.21
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6