3-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 408693
• Molecular Formular: C17H12N4OS
• Molecular Mass: 320.36838
• Monoisotopic Mass: 320.07318202
• SMILES: n1(c(=O)c2c(nc1)cncc2)Cc1c(ncs1)c1ccccc1
• Canonical SMILES: O=c1n(cnc2c1ccnc2)Cc1scnc1c1ccccc1
• InChI: InChI=1S/C17H12N4OS/c22-17-13-6-7-18-8-14(13)19-10-21(17)9-15-16(20-11-23-15)12-4-2-1-3-5-12/h1-8,10-11H,9H2
• InChIKey: ANUHSGOSRLZCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2790167
• LogD (pH = 7.4): 2.27952
• Log P: 2.2795265
• Molar Refractivity: 90.0085 cm^3
• Polarizability: 34.238632 Å^3
• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.35
• LOG S: -2.69
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 3