6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 767408
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1([nH]c(=O)cc(n1)CN)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc(CN)cc(=O)[nH]1
• InChI: InChI=1S/C13H15N3O2/c1-18-11-4-2-9(3-5-11)6-12-15-10(8-14)7-13(17)16-12/h2-5,7H,6,8,14H2,1H3,(H,15,16,17)
• InChIKey: YDRUWLLJJUWNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3H-pyrimidin-4-one
• Synonyms: 6-(aminomethyl)-2-(4-methoxybenzyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.315531
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5586054
• LogD (pH = 7.4): -1.0299897
• Log P: -0.11028171
• Molar Refractivity: 69.5551 cm^3
• Polarizability: 26.385431 Å^3
• Polar Surface Area: 76.71 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: -0.35
• LOG S: -2.0
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4