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

• ChemBase ID: 825594
• Molecular Formular: C18H28N6
• Molecular Mass: 328.45512
• Monoisotopic Mass: 328.23754493
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(c2cc(ncc2)N)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1ccnc(c1)N)C
• InChI: InChI=1S/C18H28N6/c1-22(2)9-3-10-24-13-8-21-18(24)15-5-11-23(12-6-15)16-4-7-20-17(19)14-16/h4,7-8,13-15H,3,5-6,9-12H2,1-2H3,(H2,19,20)
• InChIKey: FFBBKLSXKYRLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.6548386
• LogD (pH = 7.4): -2.6095233
• Log P: 1.205726
• Molar Refractivity: 100.3165 cm^3
• Polarizability: 37.168385 Å^3
• Polar Surface Area: 63.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -1.59
• Polar Surface Area: 63.21 Å^2
• Rotatable Bonds: 6