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

• ChemBase ID: 578104
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)c2cnc(nc2)CC)CCCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N5O/c1-2-17-20-11-13(12-21-17)19(25)24-10-6-5-9-16(24)18-22-14-7-3-4-8-15(14)23-18/h3-4,7-8,11-12,16H,2,5-6,9-10H2,1H3,(H,22,23)
• InChIKey: MMNJGWZTFNDZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.390399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5337422
• LogD (pH = 7.4): 2.639688
• Log P: 2.6412745
• Molar Refractivity: 95.5828 cm^3
• Polarizability: 37.368214 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: 1.11
• LOG S: -2.59
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3