2-chloro-N-{[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}pyridine-4-carboxamide

• ChemBase ID: 525755
• Molecular Formular: C17H18ClN5O
• Molecular Mass: 343.81072
• Monoisotopic Mass: 343.1199879
• SMILES: C(=O)(NCC1=CCN(Cc2ncccn2)CC1)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)NCC1=CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C17H18ClN5O/c18-15-10-14(2-7-19-15)17(24)22-11-13-3-8-23(9-4-13)12-16-20-5-1-6-21-16/h1-3,5-7,10H,4,8-9,11-12H2,(H,22,24)
• InChIKey: BDLZHMBWSPCLTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-{[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}pyridine-4-carboxamide
• Synonyms: 2-chloro-N-{[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7283677
• LogD (pH = 7.4): 1.1756113
• Log P: 1.185702
• Molar Refractivity: 95.418 cm^3
• Polarizability: 35.463024 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.63
• LOG S: -2.24
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5