2-[4-(morpholin-4-ylmethyl)phenyl]-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 736115
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1CCOCC1)c1cccnc1
• InChI: InChI=1S/C20H20N4O2/c25-19-12-18(17-2-1-7-21-13-17)22-20(23-19)16-5-3-15(4-6-16)14-24-8-10-26-11-9-24/h1-7,12-13H,8-11,14H2,(H,22,23,25)
• InChIKey: KBCOIQWOUWABNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(morpholin-4-ylmethyl)phenyl]-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[4-(morpholin-4-ylmethyl)phenyl]-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• Synonyms: 2-[4-(morpholin-4-ylmethyl)phenyl]-6-pyridin-3-ylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24317344
• LogD (pH = 7.4): 1.0263748
• Log P: 1.1482189
• Molar Refractivity: 101.1636 cm^3
• Polarizability: 38.098785 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -2.84
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4