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

• ChemBase ID: 848664
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1(ncc(c1)C1=CCN(Cc2c(=O)[nH]c(=O)[nH]c2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)C1=CCN(CC1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H21N5O2/c1-14-4-2-3-5-18(14)25-13-16(11-22-25)15-6-8-24(9-7-15)12-17-10-21-20(27)23-19(17)26/h2-6,10-11,13H,7-9,12H2,1H3,(H2,21,23,26,27)
• InChIKey: CQGAOEGZKLJQQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-({4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.680388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5958295
• LogD (pH = 7.4): 1.1425345
• Log P: 1.6138334
• Molar Refractivity: 104.7124 cm^3
• Polarizability: 39.660187 Å^3
• Polar Surface Area: 79.26 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: 1.83
• LOG S: -3.41
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 4