N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylpyridine-3-carboxamide

• ChemBase ID: 620543
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CNC(=O)c2cnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCC1CCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-14-6-7-16(11-21-14)20(26)22-10-15-8-9-25(12-15)13-19-23-17-4-2-3-5-18(17)24-19/h2-7,11,15H,8-10,12-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: FZEJNSNDCRZASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylpyridine-3-carboxamide
• Synonyms: N-{[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylnicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.28
• LOG S: -3.69
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 100.8871 cm^3
• Polarizability: 39.793476 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.47953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7852679
• LogD (pH = 7.4): 0.8296944
• Log P: 1.1295526