N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide

• ChemBase ID: 350381
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: c1(C(=O)NCC2CN(Cc3c(Cl)cncc3)CC2)c(nccc1)O
• Canonical SMILES: Clc1cnccc1CN1CCC(C1)CNC(=O)c1cccnc1O
• InChI: InChI=1S/C17H19ClN4O2/c18-15-9-19-6-3-13(15)11-22-7-4-12(10-22)8-21-17(24)14-2-1-5-20-16(14)23/h1-3,5-6,9,12H,4,7-8,10-11H2,(H,20,23)(H,21,24)
• InChIKey: OXCUZUVLMUMRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide
• Synonyms: N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxynicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.037692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11392374
• LogD (pH = 7.4): 1.5571219
• Log P: 1.9660223
• Molar Refractivity: 93.0004 cm^3
• Polarizability: 35.330933 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -2.52
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5