N-(pyridin-4-ylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}cyclopropanamine

• ChemBase ID: 341239
• Molecular Formular: C17H22N4S
• Molecular Mass: 314.44838
• Monoisotopic Mass: 314.15651772
• SMILES: c1(ncc(s1)CN(C1CC1)Cc1ccncc1)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1ncc(s1)CN(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C17H22N4S/c1-2-10-20(9-1)17-19-11-16(22-17)13-21(15-3-4-15)12-14-5-7-18-8-6-14/h5-8,11,15H,1-4,9-10,12-13H2
• InChIKey: BPCLSIVRNZNMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}cyclopropanamine
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}cyclopropanamine
• Synonyms: N-(pyridin-4-ylmethyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.91384256
• LogD (pH = 7.4): 2.539349
• Log P: 2.8763313
• Molar Refractivity: 90.703 cm^3
• Polarizability: 34.566452 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.25
• LOG S: -0.25
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6