2-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-methoxyphenol

• ChemBase ID: 707105
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c12c(nc(nc1CN(C(=O)c1c(cc(cc1)OC)O)CC2)C)N(C)C
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C18H22N4O3/c1-11-19-15-10-22(8-7-13(15)17(20-11)21(2)3)18(24)14-6-5-12(25-4)9-16(14)23/h5-6,9,23H,7-8,10H2,1-4H3
• InChIKey: ZAORMFBGLVXZFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-methoxyphenol
• IUPAC Traditional name: 2-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-methoxyphenol
• Synonyms: 2-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-5-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.085812
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.528309
• LogD (pH = 7.4): 2.6394718
• Log P: 2.7236524
• Molar Refractivity: 96.8047 cm^3
• Polarizability: 35.49099 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -2.49
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3