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

• ChemBase ID: 546527
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2cnc(nc2)C2CCCCC2)CCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H27N5/c1-2-7-17(8-3-1)21-23-13-16(14-24-21)15-27-12-6-11-20(27)22-25-18-9-4-5-10-19(18)26-22/h4-5,9-10,13-14,17,20H,1-3,6-8,11-12,15H2,(H,25,26)
• InChIKey: HCKSXGVQQVYNJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-2-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.400654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0946984
• LogD (pH = 7.4): 4.1661353
• Log P: 4.2311144
• Molar Refractivity: 107.228 cm^3
• Polarizability: 42.73231 Å^3
• Polar Surface Area: 57.7 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: 2.93
• LOG S: -3.33
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4