6-(aminomethyl)-2-(3-phenylpropyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 392121
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: [nH]1c(=O)cc(nc1CCCc1ccccc1)CN
• Canonical SMILES: NCc1cc(=O)[nH]c(n1)CCCc1ccccc1
• InChI: InChI=1S/C14H17N3O/c15-10-12-9-14(18)17-13(16-12)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10,15H2,(H,16,17,18)
• InChIKey: WARJODUAWOOMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-2-(3-phenylpropyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(aminomethyl)-2-(3-phenylpropyl)-3H-pyrimidin-4-one
• Synonyms: 6-(aminomethyl)-2-(3-phenylpropyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.349823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5124999
• LogD (pH = 7.4): 0.015890008
• Log P: 0.9489678
• Molar Refractivity: 72.2939 cm^3
• Polarizability: 27.47828 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.64
• LOG S: -1.52
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 5