(2S)-2-amino-N-propyl-N-(pyridin-3-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide

• ChemBase ID: 713637
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: C(=O)(N(Cc1cnccc1)CCC)[C@H](Cc1ncsc1)N
• Canonical SMILES: CCCN(C(=O)[C@H](Cc1cscn1)N)Cc1cccnc1
• InChI: InChI=1S/C15H20N4OS/c1-2-6-19(9-12-4-3-5-17-8-12)15(20)14(16)7-13-10-21-11-18-13/h3-5,8,10-11,14H,2,6-7,9,16H2,1H3/t14-/m0/s1
• InChIKey: CCBRFPPHLKMHCT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-propyl-N-(pyridin-3-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-propyl-N-(pyridin-3-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide
• Synonyms: (2S)-2-amino-N-propyl-N-(pyridin-3-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4728032
• LogD (pH = 7.4): 0.27656144
• Log P: 0.7927718
• Molar Refractivity: 83.0908 cm^3
• Polarizability: 32.424862 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -1.57
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 7