2-(butylsulfanyl)-N4-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine

• ChemBase ID: 684283
• Molecular Formular: C14H25N5S
• Molecular Mass: 295.4468
• Monoisotopic Mass: 295.18306683
• SMILES: n1c(nc(cc1NCC1CN(CC1)C)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCC2CCN(C2)C)cc(n1)N
• InChI: InChI=1S/C14H25N5S/c1-3-4-7-20-14-17-12(15)8-13(18-14)16-9-11-5-6-19(2)10-11/h8,11H,3-7,9-10H2,1-2H3,(H3,15,16,17,18)
• InChIKey: YOSXWQVEJVLNIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-N4-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-(butylsulfanyl)-N4-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
• Synonyms: 2-(butylthio)-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Polarizability: 33.099224 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.397402
• LogD (pH = 7.4): 0.45270017
• Log P: 2.494022
• Molar Refractivity: 90.4405 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -2.68