7-[2-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 514373
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c12c(ncnc1CN(C(=O)c1c(c3ncc[nH]3)cccc1)CC2)N(C)C
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C19H20N6O/c1-24(2)18-15-7-10-25(11-16(15)22-12-23-18)19(26)14-6-4-3-5-13(14)17-20-8-9-21-17/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,20,21)
• InChIKey: UAYQDWDUMJDGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-[2-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-[2-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354159
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2159997
• LogD (pH = 7.4): 1.783162
• Log P: 1.802363
• Molar Refractivity: 111.7926 cm^3
• Polarizability: 37.656853 Å^3
• Polar Surface Area: 78.01 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: -0.2
• LOG S: -2.88
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3