6-amino-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 384715
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C(=O)(c1cnc(cc1)N)NCC1CN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(C1)CNC(=O)c1ccc(nc1)N
• InChI: InChI=1S/C18H22N4O2/c19-17-5-4-15(10-20-17)18(24)21-9-14-6-7-22(12-14)11-13-2-1-3-16(23)8-13/h1-5,8,10,14,23H,6-7,9,11-12H2,(H2,19,20)(H,21,24)
• InChIKey: RSGQCPBDYAPOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-amino-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: 6-amino-N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.476961
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9017872
• LogD (pH = 7.4): 0.02161435
• Log P: 0.84710765
• Molar Refractivity: 95.0529 cm^3
• Polarizability: 35.446136 Å^3
• Polar Surface Area: 91.48 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: 1.41
• LOG S: -2.2
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 5