3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]propanamide

• ChemBase ID: 600905
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cccn1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H23N5O2/c1-15-13-16(2)25(20(27)22-15)12-9-19(26)23-18(14-24-11-6-10-21-24)17-7-4-3-5-8-17/h3-8,10-11,13,18H,9,12,14H2,1-2H3,(H,23,26)
• InChIKey: UFCSAPAHLUFMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]propanamide
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.579777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1808369
• LogD (pH = 7.4): 1.1809661
• Log P: 1.180968
• Molar Refractivity: 115.0492 cm^3
• Polarizability: 39.16325 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.2
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 7