2-[methyl(pyridin-3-ylmethyl)amino]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase ID: 651440
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: N1(c2ncccn2)CC(CNC(=O)CN(Cc2cnccc2)C)CCC1
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H26N6O/c1-24(13-16-5-2-7-20-11-16)15-18(26)23-12-17-6-3-10-25(14-17)19-21-8-4-9-22-19/h2,4-5,7-9,11,17H,3,6,10,12-15H2,1H3,(H,23,26)
• InChIKey: CHUDHWDBAMMGNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-3-ylmethyl)amino]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-[methyl(pyridin-3-ylmethyl)amino]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• Synonyms: N~2~-methyl-N~2~-(pyridin-3-ylmethyl)-N~1~-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08571
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.44294485
• LogD (pH = 7.4): 0.69098395
• Log P: 0.7670464
• Molar Refractivity: 102.5264 cm^3
• Polarizability: 38.79341 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -1.54
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 7