2-(4-{[3-(aminomethyl)piperidin-1-yl]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 720504
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN2CC(CN)CCC2)cc1
• Canonical SMILES: NCC1CCCN(C1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C19H26N4O/c1-13-14(2)21-18(22-19(13)24)17-7-5-15(6-8-17)11-23-9-3-4-16(10-20)12-23/h5-8,16H,3-4,9-12,20H2,1-2H3,(H,21,22,24)
• InChIKey: PUIVEXGVYPSJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(aminomethyl)piperidin-1-yl]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(4-{[3-(aminomethyl)piperidin-1-yl]methyl}phenyl)-5,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 2-(4-{[3-(aminomethyl)piperidin-1-yl]methyl}phenyl)-5,6-dimethylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.062726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0940804
• LogD (pH = 7.4): -1.5786908
• Log P: 0.7346492
• Molar Refractivity: 98.8401 cm^3
• Polarizability: 37.548367 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -2.79
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4