benzyl 3-{[(5-acetyl-4-methylpyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate

• ChemBase ID: 547933
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(c(nc(nc1)NCC1CN(C(=O)OCc2ccccc2)CCC1)C)C(=O)C
• Canonical SMILES: O=C(N1CCCC(C1)CNc1ncc(c(n1)C)C(=O)C)OCc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-15-19(16(2)26)12-23-20(24-15)22-11-18-9-6-10-25(13-18)21(27)28-14-17-7-4-3-5-8-17/h3-5,7-8,12,18H,6,9-11,13-14H2,1-2H3,(H,22,23,24)
• InChIKey: ONTULAVXJPJHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-{[(5-acetyl-4-methylpyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-{[(5-acetyl-4-methylpyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate
• Synonyms: benzyl 3-{[(5-acetyl-4-methylpyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.969542
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9878579
• LogD (pH = 7.4): 1.9899132
• Log P: 1.9899395
• Molar Refractivity: 108.5341 cm^3
• Polarizability: 40.68787 Å^3
• Polar Surface Area: 84.42 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: 2.3
• LOG S: -5.13
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7