6-methyl-2-(4-{[methyl({[2-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 723827
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN(Cc2c(n3nccc3)cccc2)C)cc1
• Canonical SMILES: CN(Cc1ccccc1n1cccn1)Cc1ccc(cc1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C23H23N5O/c1-17-14-22(29)26-23(25-17)19-10-8-18(9-11-19)15-27(2)16-20-6-3-4-7-21(20)28-13-5-12-24-28/h3-14H,15-16H2,1-2H3,(H,25,26,29)
• InChIKey: DADSXFLDVGLFRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(4-{[methyl({[2-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-(4-{[methyl({[2-(pyrazol-1-yl)phenyl]methyl})amino]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-[4-({methyl[2-(1H-pyrazol-1-yl)benzyl]amino}methyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.208651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32387516
• LogD (pH = 7.4): 2.0408168
• Log P: 2.9238546
• Molar Refractivity: 117.3563 cm^3
• Polarizability: 44.226536 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.54
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6