3-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydropteridin-4-one

• ChemBase ID: 600023
• Molecular Formular: C16H11N5OS
• Molecular Mass: 321.35644
• Monoisotopic Mass: 321.068431
• SMILES: n1(c(=O)c2c(nc1)nccn2)Cc1c(ncs1)c1ccccc1
• Canonical SMILES: O=c1n(cnc2c1nccn2)Cc1scnc1c1ccccc1
• InChI: InChI=1S/C16H11N5OS/c22-16-14-15(18-7-6-17-14)19-9-21(16)8-12-13(20-10-23-12)11-4-2-1-3-5-11/h1-7,9-10H,8H2
• InChIKey: MLFHOUXYKQSJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydropteridin-4-one
• IUPAC Traditional name: 3-[(4-phenyl-1,3-thiazol-5-yl)methyl]pteridin-4-one
• Synonyms: 3-[(4-phenyl-1,3-thiazol-5-yl)methyl]pteridin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0421321
• LogD (pH = 7.4): 2.0421615
• Log P: 2.042162
• Molar Refractivity: 87.7931 cm^3
• Polarizability: 33.365524 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.39
• LOG S: -1.88
• Polar Surface Area: 73.56 Å^2
• Rotatable Bonds: 3