1-{3-[4-({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)piperidin-1-yl]phenyl}imidazolidin-2-one

• ChemBase ID: 387618
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: N1(C(=O)NCC1)c1cc(N2CCC(CC2)NCCNc2nccc(c2)C)ccc1
• Canonical SMILES: Cc1ccnc(c1)NCCNC1CCN(CC1)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C22H30N6O/c1-17-5-8-24-21(15-17)25-10-9-23-18-6-12-27(13-7-18)19-3-2-4-20(16-19)28-14-11-26-22(28)29/h2-5,8,15-16,18,23H,6-7,9-14H2,1H3,(H,24,25)(H,26,29)
• InChIKey: JVDOUCCNSXMFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)piperidin-1-yl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{3-[4-({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)piperidin-1-yl]phenyl}imidazolidin-2-one
• Synonyms: 1-{3-[4-({2-[(4-methyl-2-pyridinyl)amino]ethyl}amino)-1-piperidinyl]phenyl}-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585083
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8491741
• LogD (pH = 7.4): -0.4482133
• Log P: 1.7101353
• Molar Refractivity: 117.7069 cm^3
• Polarizability: 43.882114 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.95
• LOG S: -3.74
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 7