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

• ChemBase ID: 425557
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c12c(nc(nc1CN(C(=O)c1cc(c(cc1)C)O)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C18H22N4O2/c1-11-5-6-13(9-16(11)23)18(24)22-8-7-14-15(10-22)19-12(2)20-17(14)21(3)4/h5-6,9,23H,7-8,10H2,1-4H3
• InChIKey: KVAUHYXNQJBANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.196618
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5751908
• LogD (pH = 7.4): 2.7596102
• Log P: 2.7695434
• Molar Refractivity: 95.3827 cm^3
• Polarizability: 34.717052 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -1.92
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2