6-(methoxymethyl)-2-(2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 826297
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1([nH]c(=O)cc(n1)COC)c1c(CN2C(c3ncccc3)CCC2)cccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C22H24N4O2/c1-28-15-17-13-21(27)25-22(24-17)18-8-3-2-7-16(18)14-26-12-6-10-20(26)19-9-4-5-11-23-19/h2-5,7-9,11,13,20H,6,10,12,14-15H2,1H3,(H,24,25,27)
• InChIKey: OMCICJKBZYGSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-2-(2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(methoxymethyl)-2-(2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-(methoxymethyl)-2-(2-{[2-(2-pyridinyl)-1-pyrrolidinyl]methyl}phenyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.068058
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.9715496E-4
• LogD (pH = 7.4): 1.7246345
• Log P: 2.0386283
• Molar Refractivity: 109.8967 cm^3
• Polarizability: 41.715824 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -1.51
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6