3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}propanamide

• ChemBase ID: 715281
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)CCn1c(=O)nc(cc1C)C
• Canonical SMILES: O=C(Nc1cc(nn1Cc1cccc(c1)C)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H25N5O2/c1-14-6-5-7-18(10-14)13-26-19(12-16(3)24-26)23-20(27)8-9-25-17(4)11-15(2)22-21(25)28/h5-7,10-12H,8-9,13H2,1-4H3,(H,23,27)
• InChIKey: CRBWFRJZNGQPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}propanamide
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.474167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0705447
• LogD (pH = 7.4): 2.0711234
• Log P: 2.0711312
• Molar Refractivity: 121.7344 cm^3
• Polarizability: 40.759346 Å^3
• Polar Surface Area: 79.59 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: 2.42
• LOG S: -4.03
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6