5-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 816580
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H23N5O3/c1-3-11-9-18-21-15(11)12-4-6-22(7-5-12)14(23)8-13-10(2)19-17(25)20-16(13)24/h9,12H,3-8H2,1-2H3,(H,18,21)(H2,19,20,24,25)
• InChIKey: AATUNECJHMHCHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-6-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937775
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.11767418
• LogD (pH = 7.4): -0.11876525
• Log P: -0.11752074
• Molar Refractivity: 94.0972 cm^3
• Polarizability: 34.83445 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.6
• LOG S: -3.08
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 4