N4-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-4,6-diamine

• ChemBase ID: 487162
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: c1(ncnc(c1)N)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: Nc1ncnc(c1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C17H23N5/c18-16-11-17(20-13-19-16)21-15-7-4-9-22(12-15)10-8-14-5-2-1-3-6-14/h1-3,5-6,11,13,15H,4,7-10,12H2,(H3,18,19,20,21)
• InChIKey: ZTNKSCUCTBGMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-4,6-diamine
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-4,6-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.163355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.867143
• LogD (pH = 7.4): 0.84964347
• Log P: 2.379846
• Molar Refractivity: 92.8414 cm^3
• Polarizability: 34.021793 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.88
• LOG S: -1.97
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5