N2-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N4-ethylpyrimidine-2,4-diamine

• ChemBase ID: 635736
• Molecular Formular: C18H24ClN5
• Molecular Mass: 345.86966
• Monoisotopic Mass: 345.17202347
• SMILES: n1c(nccc1NCC)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: CCNc1ccnc(n1)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN5/c1-2-20-17-9-10-21-18(23-17)22-16-4-3-11-24(13-16)12-14-5-7-15(19)8-6-14/h5-10,16H,2-4,11-13H2,1H3,(H2,20,21,22,23)
• InChIKey: LHDUAGBPOOLITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N4-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N4-ethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[1-(4-chlorobenzyl)-3-piperidinyl]-N~4~-ethyl-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8053404
• LogD (pH = 7.4): 3.0201352
• Log P: 3.43807
• Molar Refractivity: 102.7657 cm^3
• Polarizability: 37.795517 Å^3
• Polar Surface Area: 53.08 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: 2.85
• LOG S: -3.15
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6