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

• ChemBase ID: 515065
• Molecular Formular: C16H25N7
• Molecular Mass: 315.4166
• Monoisotopic Mass: 315.21714384
• SMILES: c1(C2CN(c3cc(ncn3)N)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ncnc(c1)N)C
• InChI: InChI=1S/C16H25N7/c1-21(2)8-9-22-7-5-18-16(22)13-4-3-6-23(11-13)15-10-14(17)19-12-20-15/h5,7,10,12-13H,3-4,6,8-9,11H2,1-2H3,(H2,17,19,20)
• InChIKey: SAUOYVTZFCMRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.0934095
• LogD (pH = 7.4): -0.6141246
• Log P: 1.1902933
• Molar Refractivity: 94.4318 cm^3
• Polarizability: 34.43315 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -0.85
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 5