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

• ChemBase ID: 684910
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1([nH]c(=O)cc(n1)COC)c1c(CN(CCc2ncccc2)C)cccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccccc1CN(CCc1ccccn1)C
• InChI: InChI=1S/C21H24N4O2/c1-25(12-10-17-8-5-6-11-22-17)14-16-7-3-4-9-19(16)21-23-18(15-27-2)13-20(26)24-21/h3-9,11,13H,10,12,14-15H2,1-2H3,(H,23,24,26)
• InChIKey: ZZIYBSZILVNFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.255763
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.196288
• LogD (pH = 7.4): 0.47105727
• Log P: 1.4562647
• Molar Refractivity: 107.3098 cm^3
• Polarizability: 40.52923 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.72
• LOG S: -1.17
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8