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

• ChemBase ID: 836591
• Molecular Formular: C17H27N7S
• Molecular Mass: 361.50818
• Monoisotopic Mass: 361.2048649
• SMILES: n1c(N2CC(c3n(ccn3)CCN(C)C)CCC2)cc(nc1SC)N
• Canonical SMILES: CSc1nc(cc(n1)N)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C17H27N7S/c1-22(2)9-10-23-8-6-19-16(23)13-5-4-7-24(12-13)15-11-14(18)20-17(21-15)25-3/h6,8,11,13H,4-5,7,9-10,12H2,1-3H3,(H2,18,20,21)
• InChIKey: HFKQAKALOOXXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.975516
• LogD (pH = 7.4): 0.5203336
• Log P: 2.4972966
• Molar Refractivity: 107.1367 cm^3
• Polarizability: 39.351532 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: 1.77
• LOG S: -2.34
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 6