6-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyrimidin-4-amine

• ChemBase ID: 356513
• Molecular Formular: C17H27N7
• Molecular Mass: 329.44318
• Monoisotopic Mass: 329.2327939
• SMILES: c1(C2CN(c3cc(ncn3)N)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1ncnc(c1)N)C
• InChI: InChI=1S/C17H27N7/c1-22(2)7-4-9-23-10-6-19-17(23)14-5-3-8-24(12-14)16-11-15(18)20-13-21-16/h6,10-11,13-14H,3-5,7-9,12H2,1-2H3,(H2,18,20,21)
• InChIKey: NXIXETUGRPKULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)pyrimidin-4-amine
• Synonyms: 6-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.6284266
• LogD (pH = 7.4): -1.317679
• Log P: 1.2502531
• Molar Refractivity: 99.2972 cm^3
• Polarizability: 36.27319 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -1.14
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 6