(1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase ID: 579863
• Molecular Formular: C13H22N4S
• Molecular Mass: 266.40558
• Monoisotopic Mass: 266.15651772
• SMILES: c1(ncc(CN2CC(CC2)CN)cn1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCC(C1)CN
• InChI: InChI=1S/C13H22N4S/c1-2-5-18-13-15-7-12(8-16-13)10-17-4-3-11(6-14)9-17/h7-8,11H,2-6,9-10,14H2,1H3
• InChIKey: PNDZGPNGLNJJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC Traditional name: (1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine
• Synonyms: 1-(1-{[2-(propylthio)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.064822
• LogD (pH = 7.4): -1.3602055
• Log P: 1.3424544
• Molar Refractivity: 78.7917 cm^3
• Polarizability: 30.513477 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -1.03
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 6