(1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase ID: 712791
• Molecular Formular: C13H21ClN4S
• Molecular Mass: 300.85064
• Monoisotopic Mass: 300.11754537
• SMILES: n1c(sc(c1Cl)CN1CC(CC1)CN)N1CCCC1
• Canonical SMILES: NCC1CCN(C1)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C13H21ClN4S/c14-12-11(9-17-6-3-10(7-15)8-17)19-13(16-12)18-4-1-2-5-18/h10H,1-9,15H2
• InChIKey: PXIQSGDGQYTMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC Traditional name: (1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl)methanamine
• Synonyms: ({1-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3693113
• LogD (pH = 7.4): -0.6960986
• Log P: 1.9969546
• Molar Refractivity: 82.4022 cm^3
• Polarizability: 31.214888 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -1.85
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 4