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

• ChemBase ID: 500502
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2cnc(nc2)c2occc2)CCC1
• Canonical SMILES: C1CN(Cc2cnc(nc2)c2ccco2)CC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N5O/c1-2-7-19-18(6-1)25-21(26-19)11-16-5-3-9-27(14-16)15-17-12-23-22(24-13-17)20-8-4-10-28-20/h1-2,4,6-8,10,12-13,16H,3,5,9,11,14-15H2,(H,25,26)
• InChIKey: QMNARAQPJJIKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.517516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17943592
• LogD (pH = 7.4): 2.025454
• Log P: 3.4026504
• Molar Refractivity: 118.7125 cm^3
• Polarizability: 43.240326 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -3.22
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5