N4-methyl-N2-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-2,4-diamine

• ChemBase ID: 424478
• Molecular Formular: C21H31N5
• Molecular Mass: 353.50434
• Monoisotopic Mass: 353.25794602
• SMILES: n1c(nccc1NC)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CNc1ccnc(n1)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C21H31N5/c1-16(2)13-17-6-8-18(9-7-17)14-26-12-4-5-19(15-26)24-21-23-11-10-20(22-3)25-21/h6-11,16,19H,4-5,12-15H2,1-3H3,(H2,22,23,24,25)
• InChIKey: JOGUNXYPNGAJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N2-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-methyl-N2-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-2,4-diamine
• Synonyms: N~2~-[1-(4-isobutylbenzyl)-3-piperidinyl]-N~4~-methyl-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.874652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.77549934
• LogD (pH = 7.4): 3.0891263
• Log P: 4.1667953
• Molar Refractivity: 112.0041 cm^3
• Polarizability: 41.399433 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.59
• LOG S: -3.83
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 7