2-ethyl-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 850793
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(C(=O)NCC2CN(Cc3cnccc3)CCC2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H25N5O/c1-2-18-21-11-17(12-22-18)19(25)23-10-16-6-4-8-24(14-16)13-15-5-3-7-20-9-15/h3,5,7,9,11-12,16H,2,4,6,8,10,13-14H2,1H3,(H,23,25)
• InChIKey: RREDOWGHGRIJAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.198633
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4925861
• LogD (pH = 7.4): 0.2993814
• Log P: 1.2167912
• Molar Refractivity: 98.5747 cm^3
• Polarizability: 37.361935 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -0.74
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6