N4-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpyrimidine-4,6-diamine

• ChemBase ID: 563402
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: n1c(nc(cc1NCCC1CCN(Cc2ccccc2)CC1)N)C
• Canonical SMILES: Nc1cc(NCCC2CCN(CC2)Cc2ccccc2)nc(n1)C
• InChI: InChI=1S/C19H27N5/c1-15-22-18(20)13-19(23-15)21-10-7-16-8-11-24(12-9-16)14-17-5-3-2-4-6-17/h2-6,13,16H,7-12,14H2,1H3,(H3,20,21,22,23)
• InChIKey: QLHQQQFYDGPXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpyrimidine-4,6-diamine
• Synonyms: N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.633533
• LogD (pH = 7.4): 0.077919304
• Log P: 3.1189306
• Molar Refractivity: 102.4276 cm^3
• Polarizability: 37.708244 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: 2.2
• LOG S: -2.6
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6