3-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)-3-oxopropanamide

• ChemBase ID: 391960
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CC(=O)Nc1cc(ccc1)C)CC2)N(C)C
• Canonical SMILES: O=C(CC(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)Nc1cccc(c1)C
• InChI: InChI=1S/C19H23N5O3/c1-12-5-4-6-13(9-12)20-16(25)10-17(26)24-8-7-14-15(11-24)21-19(23(2)3)22-18(14)27/h4-6,9H,7-8,10-11H2,1-3H3,(H,20,25)(H,21,22,27)
• InChIKey: KWFWRVUNCLEMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-[2-(dimethylamino)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)-3-oxopropanamide
• Synonyms: 3-[2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]-N-(3-methylphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.57079506
• LogD (pH = 7.4): 0.5969402
• Log P: 0.6068956
• Molar Refractivity: 103.8667 cm^3
• Polarizability: 38.008846 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.006289

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.83
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4