6-(3-hydroxyazetidin-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 455054
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1(c2ncc(C(=O)NCCCn3c(ncc3)C(C)C)cc2)CC(C1)O
• Canonical SMILES: OC1CN(C1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-13(2)17-19-7-9-22(17)8-3-6-20-18(25)14-4-5-16(21-10-14)23-11-15(24)12-23/h4-5,7,9-10,13,15,24H,3,6,8,11-12H2,1-2H3,(H,20,25)
• InChIKey: JBCIEKLNJSUQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-hydroxyazetidin-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-(3-hydroxyazetidin-1-yl)-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(3-hydroxyazetidin-1-yl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.374986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0121151665
• LogD (pH = 7.4): 0.9047156
• Log P: 1.0640048
• Molar Refractivity: 97.0598 cm^3
• Polarizability: 36.217056 Å^3
• Polar Surface Area: 83.28 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: 0.13
• LOG S: -3.12
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7