N2-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-2,4-diamine

• ChemBase ID: 476794
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: n1c(nccc1N)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: Nc1ccnc(n1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C17H23N5/c18-16-8-10-19-17(21-16)20-15-7-4-11-22(13-15)12-9-14-5-2-1-3-6-14/h1-3,5-6,8,10,15H,4,7,9,11-13H2,(H3,18,19,20,21)
• InChIKey: VSEALYZHHYQYIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[1-(2-phenylethyl)piperidin-3-yl]pyrimidine-2,4-diamine
• Synonyms: N~2~-[1-(2-phenylethyl)-3-piperidinyl]-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2315165
• LogD (pH = 7.4): 1.0796375
• Log P: 2.4641745
• Molar Refractivity: 92.4739 cm^3
• Polarizability: 34.02604 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: 1.53
• LOG S: -1.67
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5