2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide

• ChemBase ID: 644600
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1ncccn1)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C20H24N6O2/c1-14-5-6-16-17(10-14)25-18(24-16)12-28-13-19(27)23-15-4-2-9-26(11-15)20-21-7-3-8-22-20/h3,5-8,10,15H,2,4,9,11-13H2,1H3,(H,23,27)(H,24,25)
• InChIKey: JVLGYTGVLADWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• Synonyms: 2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]-N-[1-(2-pyrimidinyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399499
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6341627
• LogD (pH = 7.4): 1.74552
• Log P: 1.7471902
• Molar Refractivity: 106.0464 cm^3
• Polarizability: 41.252594 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.51
• LOG S: -4.12
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 6