4-amino-5-(2,1,3-benzothiadiazol-4-yl)-2-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one

• ChemBase ID: 594099
• Molecular Formular: C17H17N7O2S
• Molecular Mass: 383.42758
• Monoisotopic Mass: 383.11644382
• SMILES: c12nc(nc(c1C(c1c3nsnc3ccc1)CC(=O)N2)N)N1CCOCC1
• Canonical SMILES: O=C1Nc2nc(nc(c2C(C1)c1cccc2c1nsn2)N)N1CCOCC1
• InChI: InChI=1S/C17H17N7O2S/c18-15-13-10(9-2-1-3-11-14(9)23-27-22-11)8-12(25)19-16(13)21-17(20-15)24-4-6-26-7-5-24/h1-3,10H,4-8H2,(H3,18,19,20,21,25)
• InChIKey: KCLUIIKWOOPNOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(2,1,3-benzothiadiazol-4-yl)-2-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one
• IUPAC Traditional name: 4-amino-5-(2,1,3-benzothiadiazol-4-yl)-2-(morpholin-4-yl)-5H,6H,8H-pyrido[2,3-d]pyrimidin-7-one
• Synonyms: 4-amino-5-(2,1,3-benzothiadiazol-4-yl)-2-morpholin-4-yl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7330885
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.418446
• LogD (pH = 7.4): 2.0655308
• Log P: 2.085879
• Molar Refractivity: 104.7527 cm^3
• Polarizability: 38.25052 Å^3
• Polar Surface Area: 119.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.9
• LOG S: -3.62
• Polar Surface Area: 119.15 Å^2
• Rotatable Bonds: 2