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

• ChemBase ID: 738204
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1(c(CN2CCC(c3cc(=O)[nH]cn3)CC2)ccc1)c1ncccc1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C19H21N5O/c25-19-12-17(21-14-22-19)15-6-10-23(11-7-15)13-16-4-3-9-24(16)18-5-1-2-8-20-18/h1-5,8-9,12,14-15H,6-7,10-11,13H2,(H,21,22,25)
• InChIKey: YCQNVWCQMPBMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.508181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2845918
• LogD (pH = 7.4): 0.414265
• Log P: 1.4567099
• Molar Refractivity: 108.5979 cm^3
• Polarizability: 36.914764 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -2.4
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4