2-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-6-methyl-1H-1,3-benzodiazole

• ChemBase ID: 571620
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2cnc(nc2)c2occc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H21N5O/c1-14-6-7-16-17(10-14)25-20(24-16)18-4-2-8-26(18)13-15-11-22-21(23-12-15)19-5-3-9-27-19/h3,5-7,9-12,18H,2,4,8,13H2,1H3,(H,24,25)
• InChIKey: PPXZLUCWVIRHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-6-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-5-methyl-3H-1,3-benzodiazole
• Synonyms: 2-(1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-2-pyrrolidinyl)-6-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6137085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2212493
• LogD (pH = 7.4): 3.528785
• Log P: 3.6539423
• Molar Refractivity: 114.2446 cm^3
• Polarizability: 41.393406 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -2.94
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4