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

• ChemBase ID: 533613
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: [nH]1c(=O)cc(nc1COc1cc(OC)ccc1)CCN
• Canonical SMILES: NCCc1cc(=O)[nH]c(n1)COc1cccc(c1)OC
• InChI: InChI=1S/C14H17N3O3/c1-19-11-3-2-4-12(8-11)20-9-13-16-10(5-6-15)7-14(18)17-13/h2-4,7-8H,5-6,9,15H2,1H3,(H,16,17,18)
• InChIKey: VXIPPTCIKLLLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-2-(3-methoxyphenoxymethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(2-aminoethyl)-2-(3-methoxyphenoxymethyl)-3H-pyrimidin-4-one
• Synonyms: 6-(2-aminoethyl)-2-[(3-methoxyphenoxy)methyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.890383
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0295722
• LogD (pH = 7.4): -2.0994182
• Log P: -0.8974483
• Molar Refractivity: 75.6607 cm^3
• Polarizability: 28.917337 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.22
• LOG S: -2.33
• Polar Surface Area: 90.23 Å^2
• Rotatable Bonds: 6