2-(butylsulfanyl)-6-[3-(piperidin-1-yl)pyrrolidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 596838
• Molecular Formular: C17H29N5S
• Molecular Mass: 335.51066
• Monoisotopic Mass: 335.21436695
• SMILES: n1c(N2CC(N3CCCCC3)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C17H29N5S/c1-2-3-11-23-17-19-15(18)12-16(20-17)22-10-7-14(13-22)21-8-5-4-6-9-21/h12,14H,2-11,13H2,1H3,(H2,18,19,20)
• InChIKey: CBHDLBLATXGXLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-6-[3-(piperidin-1-yl)pyrrolidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-(butylsulfanyl)-6-[3-(piperidin-1-yl)pyrrolidin-1-yl]pyrimidin-4-amine
• Synonyms: 2-(butylthio)-6-(3-piperidin-1-ylpyrrolidin-1-yl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.51249355
• LogD (pH = 7.4): 2.2629914
• Log P: 3.8621051
• Molar Refractivity: 101.8337 cm^3
• Polarizability: 37.8956 Å^3
• Polar Surface Area: 58.28 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: 4.13
• LOG S: -4.17
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 6