3-hydroxy-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide

• ChemBase ID: 827194
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: C(=O)(c1ncccc1O)N(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: Oc1cccnc1C(=O)N(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C18H19N5O2/c24-16-3-1-6-21-17(16)18(25)23(13-15-4-7-19-8-5-15)11-2-10-22-12-9-20-14-22/h1,3-9,12,14,24H,2,10-11,13H2
• InChIKey: NCPBSOLRLNRKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-[3-(imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• Synonyms: 3-hydroxy-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.688136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6071745
• LogD (pH = 7.4): 0.8982985
• Log P: 0.9442318
• Molar Refractivity: 93.6434 cm^3
• Polarizability: 35.35489 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -1.11
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7