6-amino-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 733175
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(c(nc[nH]1)C)CN1CC(CNC(=O)c2cnc(cc2)N)CCC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)NCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H24N6O/c1-12-15(22-11-21-12)10-23-6-2-3-13(9-23)7-20-17(24)14-4-5-16(18)19-8-14/h4-5,8,11,13H,2-3,6-7,9-10H2,1H3,(H2,18,19)(H,20,24)(H,21,22)
• InChIKey: CUDIXRFGOILHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-amino-N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: 6-amino-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.960174
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0098088
• LogD (pH = 7.4): -0.985243
• Log P: -0.21824068
• Molar Refractivity: 95.0968 cm^3
• Polarizability: 35.270996 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.63
• LOG S: -2.13
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 5