N-[3-(dimethylamino)propyl]-N-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine

• ChemBase ID: 591183
• Molecular Formular: C23H35N5
• Molecular Mass: 381.5575
• Monoisotopic Mass: 381.28924615
• SMILES: c1(ncc(CN2CC(N(CCCN(C)C)C)CCC2)cn1)c1cc(ccc1)C
• Canonical SMILES: CN(CCCN(C1CCCN(C1)Cc1cnc(nc1)c1cccc(c1)C)C)C
• InChI: InChI=1S/C23H35N5/c1-19-8-5-9-21(14-19)23-24-15-20(16-25-23)17-28-13-6-10-22(18-28)27(4)12-7-11-26(2)3/h5,8-9,14-16,22H,6-7,10-13,17-18H2,1-4H3
• InChIKey: GCRDYFDJQTWLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-N-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-N-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• Synonyms: N,N,N'-trimethyl-N'-(1-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-3-piperidinyl)-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.9426394
• LogD (pH = 7.4): -0.09559754
• Log P: 3.3404243
• Molar Refractivity: 129.8321 cm^3
• Polarizability: 46.59616 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.81
• LOG S: -1.5
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7