5-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 554820
• Molecular Formular: C21H31N5
• Molecular Mass: 353.50434
• Monoisotopic Mass: 353.25794602
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)Cc1cnc(nc1)N(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1Cc1cnc(nc1)N(C)C)C
• InChI: InChI=1S/C21H31N5/c1-24(2)15-17-8-10-19(11-9-17)20-7-5-6-12-26(20)16-18-13-22-21(23-14-18)25(3)4/h8-11,13-14,20H,5-7,12,15-16H2,1-4H3
• InChIKey: OJWZFJUVNXXIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-N,N-dimethylpyrimidin-2-amine
• Synonyms: 5-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)methyl]-N,N-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1962795
• LogD (pH = 7.4): 1.1823481
• Log P: 3.3539653
• Molar Refractivity: 110.6071 cm^3
• Polarizability: 41.87134 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.8
• LOG S: -3.16
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6