N-(5-chloro-2-methoxyphenyl)-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase ID: 405432
• Molecular Formular: C16H17ClN4O3
• Molecular Mass: 348.78418
• Monoisotopic Mass: 348.0989181
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)Nc1cc(ccc1OC)Cl)CC2
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCc2c(C1)nc([nH]c2=O)C)Cl
• InChI: InChI=1S/C16H17ClN4O3/c1-9-18-13-8-21(6-5-11(13)15(22)19-9)16(23)20-12-7-10(17)3-4-14(12)24-2/h3-4,7H,5-6,8H2,1-2H3,(H,20,23)(H,18,19,22)
• InChIKey: DMPONHYRTGTMCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-2-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.220619
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.85773486
• LogD (pH = 7.4): 0.8520409
• Log P: 0.85780966
• Molar Refractivity: 91.7358 cm^3
• Polarizability: 33.94102 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -3.36
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 2