N-(pyridin-2-ylmethyl)-N-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}cyclopropanamine

• ChemBase ID: 539945
• Molecular Formular: C19H25N3S
• Molecular Mass: 327.4869
• Monoisotopic Mass: 327.17691882
• SMILES: c1(cc(sc1)CN(C1CC1)Cc1ncccc1)CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)CN(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C19H25N3S/c1-2-8-20-17(5-1)13-22(18-6-7-18)14-19-11-16(15-23-19)12-21-9-3-4-10-21/h1-2,5,8,11,15,18H,3-4,6-7,9-10,12-14H2
• InChIKey: BRDPGTKWZNSUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-N-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}cyclopropanamine
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-N-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}cyclopropanamine
• Synonyms: N-(pyridin-2-ylmethyl)-N-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0203454
• LogD (pH = 7.4): 1.7426443
• Log P: 3.2285552
• Molar Refractivity: 96.719 cm^3
• Polarizability: 37.688095 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -1.3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7