1-{[4-(2-methylpropyl)phenyl]methyl}-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase ID: 763332
• Molecular Formular: C25H33N5
• Molecular Mass: 403.56302
• Monoisotopic Mass: 403.27359608
• SMILES: n1(c2ncccn2)c(ccc1)CNC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NCc1cccn1c1ncccn1)C
• InChI: InChI=1S/C25H33N5/c1-20(2)16-21-8-10-22(11-9-21)18-29-14-3-6-23(19-29)28-17-24-7-4-15-30(24)25-26-12-5-13-27-25/h4-5,7-13,15,20,23,28H,3,6,14,16-19H2,1-2H3
• InChIKey: MUNGDZDVFIGHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(2-methylpropyl)phenyl]methyl}-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-{[4-(2-methylpropyl)phenyl]methyl}-N-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• Synonyms: 1-(4-isobutylbenzyl)-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.084434
• LogD (pH = 7.4): 3.256634
• Log P: 5.06665
• Molar Refractivity: 134.1809 cm^3
• Polarizability: 47.99442 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.94
• LOG S: -4.13
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 7