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

• ChemBase ID: 362340
• Molecular Formular: C14H25N5S
• Molecular Mass: 295.4468
• Monoisotopic Mass: 295.18306683
• SMILES: n1c(N2CC(CC2)N(C)C)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(C1)N(C)C
• InChI: InChI=1S/C14H25N5S/c1-4-5-8-20-14-16-12(15)9-13(17-14)19-7-6-11(10-19)18(2)3/h9,11H,4-8,10H2,1-3H3,(H2,15,16,17)
• InChIKey: AEPNABPDJJJJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -2.68
• Polar Surface Area: 58.28 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.759378
• LogD (pH = 7.4): 1.1077224
• Log P: 3.011739
• Molar Refractivity: 89.6917 cm^3
• Polarizability: 33.098682 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 6