1-[1-(4-propylpyrimidine-5-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 393789
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)c2c(ncnc2)CCC)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N5O2/c1-2-5-16-15(12-21-13-22-16)19(26)24-10-8-14(9-11-24)25-18-7-4-3-6-17(18)23-20(25)27/h3-4,6-7,12-14H,2,5,8-11H2,1H3,(H,23,27)
• InChIKey: KDNDHCFUBAKZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-propylpyrimidine-5-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[1-(4-propylpyrimidine-5-carbonyl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{1-[(4-propylpyrimidin-5-yl)carbonyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6512319
• LogD (pH = 7.4): 1.6512464
• Log P: 1.651248
• Molar Refractivity: 103.9872 cm^3
• Polarizability: 38.344658 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.79
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4