N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide

• ChemBase ID: 639031
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: C(=O)(NCC1CN(Cc2ncc(cc2)CC)CCC1)c1ncncc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)CNC(=O)c1ccncn1
• InChI: InChI=1S/C19H25N5O/c1-2-15-5-6-17(21-10-15)13-24-9-3-4-16(12-24)11-22-19(25)18-7-8-20-14-23-18/h5-8,10,14,16H,2-4,9,11-13H2,1H3,(H,22,25)
• InChIKey: BOLOSCOQARGXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide
• IUPAC Traditional name: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide
• Synonyms: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.868618
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35730726
• LogD (pH = 7.4): 1.2579093
• Log P: 1.5851284
• Molar Refractivity: 98.0714 cm^3
• Polarizability: 37.365883 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: 1.2
• LOG S: -1.4
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6