6-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 700787
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(CC1)CO
• Canonical SMILES: OCC1CCN(C1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C19H24N4O2/c24-14-15-8-11-23(13-15)18-7-6-16(12-22-18)19(25)21-10-3-5-17-4-1-2-9-20-17/h1-2,4,6-7,9,12,15,24H,3,5,8,10-11,13-14H2,(H,21,25)
• InChIKey: DMRNOPWFGUSXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-pyridin-2-ylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.553265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8856019
• LogD (pH = 7.4): 1.0201025
• Log P: 1.021986
• Molar Refractivity: 97.8487 cm^3
• Polarizability: 36.72372 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -1.14
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7