2-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-6-(oxan-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 738131
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1c([nH]c(=O)cc1C1CCOCC1)c1cc(CN(Cc2[nH]ncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-26(14-18-5-8-22-25-18)13-15-3-2-4-17(11-15)21-23-19(12-20(27)24-21)16-6-9-28-10-7-16/h2-5,8,11-12,16H,6-7,9-10,13-14H2,1H3,(H,22,25)(H,23,24,27)
• InChIKey: VFSAZNNNNXKVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-6-(oxan-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(3-{[methyl(2H-pyrazol-3-ylmethyl)amino]methyl}phenyl)-6-(oxan-4-yl)-3H-pyrimidin-4-one
• Synonyms: 2-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-6-(tetrahydro-2H-pyran-4-yl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.075862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28881356
• LogD (pH = 7.4): 1.2437956
• Log P: 1.39336
• Molar Refractivity: 111.1044 cm^3
• Polarizability: 41.26493 Å^3
• Polar Surface Area: 82.61 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: 0.73
• LOG S: -2.59
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 6