6-(2-aminoethyl)-N-[3-(phenylsulfanyl)propyl]pyrimidin-4-amine

• ChemBase ID: 717756
• Molecular Formular: C15H20N4S
• Molecular Mass: 288.4111
• Monoisotopic Mass: 288.14086766
• SMILES: n1c(cc(nc1)CCN)NCCCSc1ccccc1
• Canonical SMILES: NCCc1ncnc(c1)NCCCSc1ccccc1
• InChI: InChI=1S/C15H20N4S/c16-8-7-13-11-15(19-12-18-13)17-9-4-10-20-14-5-2-1-3-6-14/h1-3,5-6,11-12H,4,7-10,16H2,(H,17,18,19)
• InChIKey: DQVWUIZHKSIEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N-[3-(phenylsulfanyl)propyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N-[3-(phenylsulfanyl)propyl]pyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N-[3-(phenylthio)propyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0743461
• LogD (pH = 7.4): -0.16156329
• Log P: 1.947344
• Molar Refractivity: 87.6427 cm^3
• Polarizability: 32.977024 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -2.45
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 8