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

• ChemBase ID: 722827
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)c2cnc(nc2)CC)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-2-18-21-11-15(12-22-18)20(26)25-9-5-6-14(13-25)10-19-23-16-7-3-4-8-17(16)24-19/h3-4,7-8,11-12,14H,2,5-6,9-10,13H2,1H3,(H,23,24)
• InChIKey: UZCITVDIVMGPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2333078
• LogD (pH = 7.4): 2.4655023
• Log P: 2.4695501
• Molar Refractivity: 100.4909 cm^3
• Polarizability: 39.212685 Å^3
• Polar Surface Area: 74.77 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: 1.29
• LOG S: -2.85
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4