5-methyl-1-(2-oxo-2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 767555
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H25N5O3/c1-11(2)14-8-15(21-20-14)13-4-6-22(7-5-13)16(24)10-23-9-12(3)17(25)19-18(23)26/h8-9,11,13H,4-7,10H2,1-3H3,(H,20,21)(H,19,25,26)
• InChIKey: LIAUXLRCOUAHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(2-oxo-2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{2-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-{2-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6738343
• LogD (pH = 7.4): 0.67355764
• Log P: 0.67464125
• Molar Refractivity: 97.1437 cm^3
• Polarizability: 36.662933 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.85
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 4