2-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)piperidin-3-yl]ethan-1-amine

• ChemBase ID: 717185
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1CC(CCC1)CCN
• Canonical SMILES: NCCC1CCCN(C1)Cc1c(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C20H25N5/c21-10-9-16-6-4-12-24(14-16)15-18-19(17-7-2-1-3-8-17)23-20-22-11-5-13-25(18)20/h1-3,5,7-8,11,13,16H,4,6,9-10,12,14-15,21H2
• InChIKey: VUXZSILPGSHSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)piperidin-3-yl]ethan-1-amine
• IUPAC Traditional name: 2-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)piperidin-3-yl]ethanamine
• Synonyms: (2-{1-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]piperidin-3-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.5593004
• LogD (pH = 7.4): -2.7645495
• Log P: 1.8181157
• Molar Refractivity: 102.7748 cm^3
• Polarizability: 40.478477 Å^3
• Polar Surface Area: 59.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -2.35
• Polar Surface Area: 59.45 Å^2
• Rotatable Bonds: 5