2-amino-7-[2-(3,4-dichlorophenyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 859991
• Molecular Formular: C15H14Cl2N4O2
• Molecular Mass: 353.20326
• Monoisotopic Mass: 352.04938107
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)Cc1cc(c(cc1)Cl)Cl)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H14Cl2N4O2/c16-10-2-1-8(5-11(10)17)6-13(22)21-4-3-9-12(7-21)19-15(18)20-14(9)23/h1-2,5H,3-4,6-7H2,(H3,18,19,20,23)
• InChIKey: BWIQONNZMXHRDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-[2-(3,4-dichlorophenyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-[2-(3,4-dichlorophenyl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-[(3,4-dichlorophenyl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2583811
• LogD (pH = 7.4): 1.2616907
• Log P: 1.2697875
• Molar Refractivity: 88.4663 cm^3
• Polarizability: 33.363987 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -3.71
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 2