6-(2-aminoethyl)-2-(4-chlorophenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 318589
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: c1([nH]c(=O)cc(n1)CCN)c1ccc(cc1)Cl
• Canonical SMILES: NCCc1cc(=O)[nH]c(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H12ClN3O/c13-9-3-1-8(2-4-9)12-15-10(5-6-14)7-11(17)16-12/h1-4,7H,5-6,14H2,(H,15,16,17)
• InChIKey: XECHKYUSWSXSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.745775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9217148
• LogD (pH = 7.4): -0.9307261
• Log P: 0.19609323
• Molar Refractivity: 68.7107 cm^3
• Polarizability: 25.729378 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.83
• LOG S: -1.73
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 3