2-(3-chlorophenyl)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethan-1-one

• ChemBase ID: 511427
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: c12c(ncnc1CN(C(=O)C(c1cc(Cl)ccc1)O)CC2)N(C)C
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N1CCc2c(C1)ncnc2N(C)C)O
• InChI: InChI=1S/C17H19ClN4O2/c1-21(2)16-13-6-7-22(9-14(13)19-10-20-16)17(24)15(23)11-4-3-5-12(18)8-11/h3-5,8,10,15,23H,6-7,9H2,1-2H3
• InChIKey: LZHHVFYOKJUSMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethan-1-one
• IUPAC Traditional name: 2-(3-chlorophenyl)-1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethanone
• Synonyms: 1-(3-chlorophenyl)-2-[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.36647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7442591
• LogD (pH = 7.4): 1.7648407
• Log P: 1.7651144
• Molar Refractivity: 93.9306 cm^3
• Polarizability: 35.148617 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.21
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3