N-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}ethyl)pyrimidine-5-carboxamide

• ChemBase ID: 395432
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: C(=O)(c1cncnc1)NCCC1CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)CCNC(=O)c1cncnc1
• InChI: InChI=1S/C19H25N5O/c1-15-4-2-6-18(23-15)13-24-9-3-5-16(12-24)7-8-22-19(25)17-10-20-14-21-11-17/h2,4,6,10-11,14,16H,3,5,7-9,12-13H2,1H3,(H,22,25)
• InChIKey: YBGDGGTWPWKBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}ethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}ethyl)pyrimidine-5-carboxamide
• Synonyms: N-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}ethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.85673
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7136189
• LogD (pH = 7.4): 0.052483544
• Log P: 0.7756701
• Molar Refractivity: 98.0925 cm^3
• Polarizability: 37.363476 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: 0.48
• LOG S: -0.79
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6