2-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 321423
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2cnc(nc2)CC)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N5O/c1-2-17-20-10-14(11-21-17)19(25)24-9-5-6-13(12-24)18-22-15-7-3-4-8-16(15)23-18/h3-4,7-8,10-11,13H,2,5-6,9,12H2,1H3,(H,22,23)
• InChIKey: PFVWGJYOVIIXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(2-ethyl-5-pyrimidinyl)carbonyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1515212
• LogD (pH = 7.4): 2.3477533
• Log P: 2.3510115
• Molar Refractivity: 95.8388 cm^3
• Polarizability: 37.369183 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.57
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3