N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylpyridine-3-carboxamide

• ChemBase ID: 729905
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: C(=O)(c1cnc(cc1)C)NCC1CN(Cc2nc[nH]c2)CC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H21N5O/c1-12-2-3-14(7-18-12)16(22)19-6-13-4-5-21(9-13)10-15-8-17-11-20-15/h2-3,7-8,11,13H,4-6,9-10H2,1H3,(H,17,20)(H,19,22)
• InChIKey: ITHSZWQTEZETJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylpyridine-3-carboxamide
• Synonyms: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylnicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.06
• LOG S: -2.64
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.2566438
• LogD (pH = 7.4): -0.6985166
• Log P: -0.26687017
• Molar Refractivity: 85.0822 cm^3
• Polarizability: 32.285084 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.884326
• H Acceptors: 4