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

• ChemBase ID: 855834
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN2CC(CN)CCC2)cc1
• Canonical SMILES: NCC1CCCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccncc1
• InChI: InChI=1S/C22H25N5O/c23-13-17-2-1-11-27(15-17)14-16-3-5-19(6-4-16)22-25-20(12-21(28)26-22)18-7-9-24-10-8-18/h3-10,12,17H,1-2,11,13-15,23H2,(H,25,26,28)
• InChIKey: SGWQMYTXVOICLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.074763
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.613846
• LogD (pH = 7.4): -2.1033034
• Log P: 0.21967435
• Molar Refractivity: 112.1901 cm^3
• Polarizability: 42.625996 Å^3
• Polar Surface Area: 83.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -2.96
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5