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

• ChemBase ID: 332648
• Molecular Formular: C20H29N5
• Molecular Mass: 339.47776
• Monoisotopic Mass: 339.24229595
• SMILES: n1c(nccc1N)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)Nc1nccc(n1)N)C
• InChI: InChI=1S/C20H29N5/c1-15(2)12-16-5-7-17(8-6-16)13-25-11-3-4-18(14-25)23-20-22-10-9-19(21)24-20/h5-10,15,18H,3-4,11-14H2,1-2H3,(H3,21,22,23,24)
• InChIKey: YQYWGFGKCQCADS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.890547
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42075315
• LogD (pH = 7.4): 2.7808282
• Log P: 3.865091
• Molar Refractivity: 106.5107 cm^3
• Polarizability: 39.55502 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -3.17
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6