2-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 426749
• Molecular Formular: C17H16FN5OS
• Molecular Mass: 357.4052432
• Monoisotopic Mass: 357.10595938
• SMILES: [nH]1c(=O)c2c(nc1NCc1nc(cs1)c1ccc(cc1)F)CNCC2
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C17H16FN5OS/c18-11-3-1-10(2-4-11)14-9-25-15(21-14)8-20-17-22-13-7-19-6-5-12(13)16(24)23-17/h1-4,9,19H,5-8H2,(H2,20,22,23,24)
• InChIKey: AURVKGYUTHLGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.100422
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1070938
• LogD (pH = 7.4): 0.6074461
• Log P: 1.2123404
• Molar Refractivity: 93.4721 cm^3
• Polarizability: 36.356476 Å^3
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.62
• LOG S: -4.04
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4