N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase ID: 491672
• Molecular Formular: C21H27ClN4O2
• Molecular Mass: 402.91768
• Monoisotopic Mass: 402.1822538
• SMILES: n1c(=O)[nH]c(cc1C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H27ClN4O2/c1-14(2)10-18-11-19(25-21(28)24-18)20(27)23-17-4-3-9-26(13-17)12-15-5-7-16(22)8-6-15/h5-8,11,14,17H,3-4,9-10,12-13H2,1-2H3,(H,23,27)(H,24,25,28)
• InChIKey: UAMCZVYTFOXKEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-6-isobutyl-2-oxo-1,2-dihydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.62942
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5756625
• LogD (pH = 7.4): 3.0492122
• Log P: 3.254906
• Molar Refractivity: 112.2095 cm^3
• Polarizability: 42.79281 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.4
• LOG S: -4.96
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5