({3-[(dimethylamino)methyl]phenyl}methyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase ID: 653484
• Molecular Formular: C19H28N4S
• Molecular Mass: 344.51742
• Monoisotopic Mass: 344.20346792
• SMILES: c1(ncc(s1)CN(Cc1cc(CN(C)C)ccc1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)Cc1cccc(c1)CN(C)C
• InChI: InChI=1S/C19H28N4S/c1-21(2)13-16-7-6-8-17(11-16)14-22(3)15-18-12-20-19(24-18)23-9-4-5-10-23/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3
• InChIKey: CPFHDUQCCLMWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7759701
• LogD (pH = 7.4): 1.563412
• Log P: 3.569836
• Molar Refractivity: 104.1914 cm^3
• Polarizability: 39.566624 Å^3
• Polar Surface Area: 22.61 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: 2.13
• LOG S: -2.52
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 7