3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase ID: 481830
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: n1(c2c(CNC(=O)CCc3nc(sc3)N)cccn2)cncc1
• Canonical SMILES: O=C(CCc1csc(n1)N)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C15H16N6OS/c16-15-20-12(9-23-15)3-4-13(22)19-8-11-2-1-5-18-14(11)21-7-6-17-10-21/h1-2,5-7,9-10H,3-4,8H2,(H2,16,20)(H,19,22)
• InChIKey: KKYRKLBJNVOATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.931149
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21261147
• LogD (pH = 7.4): 0.70005226
• Log P: 0.7247517
• Molar Refractivity: 98.3614 cm^3
• Polarizability: 32.962917 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.7
• LOG S: -2.31
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6