N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase ID: 641152
• Molecular Formular: C19H29N5OS
• Molecular Mass: 375.53146
• Monoisotopic Mass: 375.20928157
• SMILES: c1c(ncnc1NCCSCc1oc(cc1)CN(C)C)C1CCNCC1
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNc1ncnc(c1)C1CCNCC1)C
• InChI: InChI=1S/C19H29N5OS/c1-24(2)12-16-3-4-17(25-16)13-26-10-9-21-19-11-18(22-14-23-19)15-5-7-20-8-6-15/h3-4,11,14-15,20H,5-10,12-13H2,1-2H3,(H,21,22,23)
• InChIKey: PYTRZEDQQHSTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-6-(piperidin-4-yl)pyrimidin-4-amine
• Synonyms: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-6-piperidin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.2316794
• LogD (pH = 7.4): -1.7027903
• Log P: 1.5307205
• Molar Refractivity: 111.0055 cm^3
• Polarizability: 41.69272 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -2.48
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 9