2-(butylsulfanyl)-6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 822956
• Molecular Formular: C19H34N6S
• Molecular Mass: 378.57846
• Monoisotopic Mass: 378.25656612
• SMILES: n1c(N2CCC(N3CCN(CC3)CC)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(N)cc(n1)N1CCC(CC1)N1CCN(CC1)CC
• InChI: InChI=1S/C19H34N6S/c1-3-5-14-26-19-21-17(20)15-18(22-19)25-8-6-16(7-9-25)24-12-10-23(4-2)11-13-24/h15-16H,3-14H2,1-2H3,(H2,20,21,22)
• InChIKey: VUANSIZXIUXXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-(butylsulfanyl)-6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: 2-(butylthio)-6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4300888
• LogD (pH = 7.4): 1.5681621
• Log P: 3.2756262
• Molar Refractivity: 115.3558 cm^3
• Polarizability: 43.107216 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -3.71
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 7