6-propyl-2-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 581128
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1ccc(CN2C(c3cnccc3)CCCC2)cc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C24H28N4O/c1-2-6-21-15-23(29)27-24(26-21)19-11-9-18(10-12-19)17-28-14-4-3-8-22(28)20-7-5-13-25-16-20/h5,7,9-13,15-16,22H,2-4,6,8,14,17H2,1H3,(H,26,27,29)
• InChIKey: MTXPWFYJEUHMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-propyl-2-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-propyl-2-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-propyl-2-(4-{[2-(3-pyridinyl)-1-piperidinyl]methyl}phenyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.160154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0527354
• LogD (pH = 7.4): 2.8064811
• Log P: 3.5477407
• Molar Refractivity: 117.7749 cm^3
• Polarizability: 44.72177 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -3.85
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6