6-(2-aminoethyl)-2-(pyridin-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 342265
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: c1([nH]c(=O)cc(n1)CCN)c1ncccc1
• Canonical SMILES: NCCc1cc(=O)[nH]c(n1)c1ccccn1
• InChI: InChI=1S/C11H12N4O/c12-5-4-8-7-10(16)15-11(14-8)9-3-1-2-6-13-9/h1-3,6-7H,4-5,12H2,(H,14,15,16)
• InChIKey: QYWCHBMYMPGGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.686896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3537343
• LogD (pH = 7.4): -2.3353474
• Log P: -1.241842
• Molar Refractivity: 61.377 cm^3
• Polarizability: 22.964056 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.06
• LOG S: -1.18
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3